Academic literature on the topic 'Electronic configuration of atoms'

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Journal articles on the topic "Electronic configuration of atoms"

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Turaev, Ergash. "ELECTRONIC STRUCTURE OF MNSI1.7 ACCORDING TO MESSBAUER SPECTROSCOPY DATA." Journal of Universal Science Research 2, no. 12 (2025): 294–97. https://doi.org/10.5281/zenodo.14709653.

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In the present work, a Mössbauer study of the MnSi1.7 compound on impurity atoms of iron and tin was undertaken. These atoms isomorphically replace manganese and silicon, respectively, and therefore it is possible to determine the electronic structure of Mn and Si atoms from the parameters of the Mössbauer spectra of 57Fe and 119Sn.
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Ziad Bayeh, Claude. "General Theory of electronic configuration of atoms." IOSR Journal of Applied Chemistry 6, no. 5 (2014): 14–40. http://dx.doi.org/10.9790/5736-0651440.

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Zhang, Shuai, Zhi-Peng Wang, Cheng Lu, Chong Wang, and Gen-Quan Li. "Structural, Stabilities, and Electronic Properties of Bimetallic Mg2-doped Silicon Clusters." Zeitschrift für Naturforschung A 69, no. 8-9 (2014): 481–88. http://dx.doi.org/10.5560/zna.2014-0043.

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The equilibrium geometries, relative stabilities, growth patterns, and electronic properties of magnesium-doped silicon clusters Mg2Sin (n = 1 - 11) have been systematically investigated at the B3LYP/6-311G (d) level. A large number of initial configurations are optimized and the lowestenergy stable geometries of Mg2Sin (n = 1 - 11) clusters with different spin multiplicities are determined. The results indicate that the most stable configurations for Mg2Sin clusters favor the threedimensional structures at n = 3 - 11. The analyses of the averaged binding energies, fragmentation energies, second-order energy difference, and HOMO-LUMO gaps suggest that the Mg2Si4 and Mg2Si6 clusters have the stronger relative stability, and magnesium atoms doping enhances the chemical activity of the silicon framework. The natural population and natural electronic configuration analyses show that the charge transfer occurs from the 3s orbital of the magnesium atoms to the silicon atoms and 3p orbital of the magnesium atoms
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Esmailian, Amirhosein, Masoud Shahrokhi, and Faramarz Kanjouri. "Structural, electronic and magnetic properties of (N, C)-codoped ZnO nanotube: First principles study." International Journal of Modern Physics C 26, no. 11 (2015): 1550130. http://dx.doi.org/10.1142/s0129183115501302.

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We have studied the electronic structure and magnetic properties of Nitrogen and Carbon codoped ZnO (5,0) single-walled zigzag nanotube using first-principle calculations based on the density functional theory. We performed our calculations for N - and C - codoping ZnO nanotube in two different configurations. For the first configuration in which the two impurity atoms ( N or C ) are on first nearest-neighbor sites in the plane of codoping, our calculation predicts that the N - and C -codoped ZnO nanotubes are antiferromagnetic material with no net magnetization. On the other hand, it is found that for the configuration in which the two impurity atoms are next nearest-neighbors, a spin polarization results in a magnetic moment in the N - and C -codoped ZnO nanotubes.
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A, Duleba, and Melnyk O. "ON THE THEORY OF THE PROCESS OF BORONATION OF IRON-CARBON ALLOYS IN A MAGNETIC FIELD." National Transport University Bulletin 1, no. 46 (2020): 113–17. http://dx.doi.org/10.33744/2308-6645-2020-1-46-113-117.

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The article offers an analysis of the results of the processes of formation of iron borides from the point of view of quantum theory. The object of study is the phase composition, physicomechanical and electrophysical properties of boride, borosilicidal and aluminum-boride coatings on iron and steel. The research method is x-ray and metallographic analysis. Based on the analysis of the results of the formation of iron borides on boron diffusion from the point of view of quantum theory, it was found that a significant increase in the physicomechanical properties of partially microhardness and wear resistance occurs by establishing stable electronic configurations of chemical compounds. So, when creating FeB compounds, boron atoms (2s22p1) form sp3 configurations due to electrons of iron atoms (3d64s2), which have the donor property to form stable d5 configurations. Experimental studies of the properties of chemical compounds that form during diffusion saturation confirm a correlation with their electronic structure, and iron atoms tend to form a strong covalent bond with boron atoms. KEY WORDS: BORING, BOROSILICATION, ATOMS, ENERGY LEVELS, QUANTUM NUMBERS, ELECTRON CONFIGURATION.
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Lardjane, S., G. Merad, N. Fenineche, H. I. Faraoun, and A. Billard. "Ab initio study of the effect of oxygen vacancy on magnetism in Co doped ZnO." MRS Proceedings 1494 (2013): 31–36. http://dx.doi.org/10.1557/opl.2013.372.

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ABSTRACTThe effect of oxygen vacancy (VO) on the electronic and magnetic properties of ZnCoO was studied with first principle methods based on density functional theory (DFT). Calculations were performed, on a periodic 3×3×3 wurtzite supercell of ZnO which consists of 108 atoms with two Co ions substituted for two Zn atoms, using the generalized gradient approximation with Hubbard U correction method (GGA+U). We have studied the interatomic exchange interaction with and without VO for different configurations with different magnetic atom lattice arrangements. The total energies, electronic structures and magnetic moments were calculated for each configuration.
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Li, Zhi, and Zhen Zhao. "Configurations, electronic and spin properties of FeN adsorbed HNCO." Modern Physics Letters B 32, no. 33 (2018): 1850414. http://dx.doi.org/10.1142/s0217984918504146.

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The configurations, electronic and spin of the FeN–HNCO clusters are calculated at PW91 basis set. The results indicate that a chain structure of H–N–N–Fe–C–O possesses the highest structural and kinetic stability. The FeN–HNCO cluster which possesses an Fe–N–C–N quadrangular ring displays the highest adsorption capacity between FeN and HNCO. The isomer (16) which possesses the chain configuration has higher kinetic activity. The [Formula: see text] orbitals of C and N atoms of the FeN–HNCO clusters gain electrons and the [Formula: see text] orbital of C and N atoms of the FeN–HNCO clusters loss electrons. The chain structure of the isomer (17) has the largest total spin (2.955 [Formula: see text]/atom) than the others.
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Wu, Jing-He, Chang-Xin Liu, Ping Wang, Shuai Zhang, Gui Yang, and Cheng Lu. "Structures, Stabilities, and Electronic Properties of Small-Sized Zr2Sin (n=1–11) Clusters: A Density Functional Study." Zeitschrift für Naturforschung A 70, no. 10 (2015): 805–14. http://dx.doi.org/10.1515/zna-2015-0261.

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AbstractAb initio methods based on density functional theory at B3LYP level have been applied in investigating the equilibrium geometries, growth patterns, relative stabilities, and electronic properties of Zr2-doped Sin clusters. The optimisation results shown that the lowest-energy configurations for Zr2Sin clusters do not keep the corresponding silicon framework unchanged, which reflects that the doped Zr atoms dramatically affect the most stable structures of the Sin clusters. By analysing the relative stabilities, it is found that the doping of zirconium atoms reduces the chemical stabilities of silicon host. The Zr2Si4 and Zr2Si7 clusters are the magic numbers. The natural population and natural electronic configuration analyses indicated that the Zr atoms possess positive charge for n=1–6 and negative charge for n=7–11. In addition, the chemical hardness, chemical potential, infrared, and Raman spectra are also discussed.
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Zada, Zeshan, A. Laref, G. Murtaza, Aurang Zeb, and A. Yar. "First-principles calculations of electronic and magnetic properties of XMn2Y2 (X = Ca, Sr; Y = Sb, Bi) compounds." International Journal of Modern Physics B 33, no. 18 (2019): 1950199. http://dx.doi.org/10.1142/s0217979219501996.

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We have examined the magnetic stability; antiferromagnetic (AFM) ordering; electronic and magnetic properties of composition XMn2Y2 (X = Ca, Sr; Y = Sb, Bi) using framework of full-potential linearized augmented plane wave (FP-LAPW) method within generalized gradient (PBE-GGA) approximations in AFM phase. We have specified that AFM state is most suitable for these compounds as compared to other configurations at their relaxed lattice parameters. An AFM spin configuration of Mn atoms is shown to be impressive state for these compounds. Based on its electronic properties, these compounds have a metallic nature in Paramagnetic (PM) but in AFM phase it shows different nature from PM phase. From a suitable phase, it has been cleared that both Mn atoms well-adjusted antiferromagnetically.
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Wu, Li Jun, Lin Zhang, and Yang Qi. "Structures and Electronic Properties of a Si55 Cluster on DFTB Calculations." Materials Science Forum 815 (March 2015): 49–53. http://dx.doi.org/10.4028/www.scientific.net/msf.815.49.

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The lowest-energy geometrical structures of a cluster containing 55 atoms were searched by using the Density Functional Tight Binding (DFTB) combined with unbiased global optimization genetic algorithms (GAs) method. Two lowest-energy structures were obtained for the Si55 cluster with the appearance of “Y shape” and “like-spherical shape” configurations. The configuration dependence average energy, highest occupied and lowest unoccupied molecular (HOMO-LUMO) gap, electron transfer and molecular dipole moment were also discussed in details for this cluster.
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Dissertations / Theses on the topic "Electronic configuration of atoms"

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Napier, Stuart A. "Electron correlation and spin-dependent effects in the electron impact excitation of zinc atoms." University of Western Australia. School of Physics, 2009. http://theses.library.uwa.edu.au/adt-WU2009.0098.

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[Truncated abstract] This work investigated electron correlation and spin-dependent effects in electron scattering from zinc for incident electron energies from the lowest excitation threshold at 4.003 eV to 50 eV. Experiments were performed using a crossed-beams electron impact spectrometer, which included an unpolarised electron gun, and also a spin-polarised electron gun. The apparatus was tested, and shown to be operating well, by repeating past studies of electron scattering from helium and argon. Emission cross sections for the 4s4p 3P1, 4s4p 1P1, 4s5s 3S1, 4s4d; 5d; 6d 3D1;2;3 and 4s4d; 5d 1D2 states were measured from the respective thresholds to 50 eV. These were compared with Convergent Close-Coupling (CCC) and B-spline R-matrix (BSRM) calculations of the 4s4p 3P1, 4s4p 1P1, 4s5s 3S1, 4s4d 1D2 and 4s4d 3D1;2;3 emission cross sections. There are serious discrepancies between the theories, and between the theories and experiment, which indicates strong continuum coupling and innershell excitation effects in the electron excitation of zinc. The differential elastic scattering signal at scattering angles of 30 , 54 , 90 and 110 was measured for incident electron energies from just below the lowest excitation threshold at 4.003 eV, to the ionisation threshold at 9.394 eV. Some assignments given by Sullivan et al [1] and Zatsarinny and Bartschat [2] were confirmed by the present experiment. An area of disagreement in the literature concerning the nature of a feature observed at the 4s4p 1P1 threshold at 5.796 eV was resolved in favour of Zatsarinny and Bartschat, who assign the feature as a cusp. ... Below the ionisation threshold, the 4s4p 3P1 photon excitation function supports the assignment of the near-4s4p 1P1 threshold feature as a cusp. Some of the overlapping negative-ion resonances which were observed near 7.5 eV in the 4s4p 3P1, 4s4p 1P1 and 4s5s 3S1 photon excitation functions were assigned with the assistance of the BSRM calculations of Zatsarinny and Bartschat. However, continuum coupling effects above 8 eV seem to cause the theoretical negative-ion resonance predictions to break down. Above the ionisation threshold, the near-11 eV negative-ion resonance effects depend on the configuration n, L and S of the neutral state excitation observed. This may be due to the properties of the mixed negative ion component states. Postcollision interaction (PCI) effects the 4s5s 3S1, 4s4d; 5d; 6d 3D1;2;3 and 4s4d; 5d 1D2 photon excitation functions. The PCI mechanism can populate the 4s4d; 5d; 6d 3D1;2;3 and 4s4d; 5d 1D2 states because the scattered and ejected electrons have a similar energy, and can thus exchange a large amount of orbital angular momentum. The present work demonstrates that electron correlation effects, especially those associated with innershell excitation, are very significant in electron scattering from zinc. Existing theoretical models of electron scattering from zinc inadequately treat electron correlations, and as a result of this are inaccurate, as shown here. The studies presented here should guide the development of models that accurately describe the innershell excitation effects, which are important for zinc and a great many other atoms.
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Moudden, Ali. "Etude comparative des series **(1)s : :(0), **(1)d::(2) du zinc et du magnesium." Caen, 1987. http://www.theses.fr/1987CAEN2043.

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Etude par fluorescence des durees de vie radiatives et des probabilites de transition vers l'etat de resonance (ms mp)**(1)p::(1) du zinc et du magnesium, montrant de fortes perturbations des series **(1)d::(2) et **(1)s::(0). Mise en evidence par des calculs theoriques des melanges tres important avec la configuration (mp**(2))
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Bouba, Oumarou. "Théories quantique et semi-classique des intégrales radiales de transitions dipolaires et multipolaires des états excités : Applications au calcul des forces d'oscillateur et des probabilités de transition dans l'approximation à une configuration." Orléans, 1986. http://www.theses.fr/1986ORLE0010.

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Calcul des intégrales radiales à l'approximation quasi classique (JWKB) des fonctions d'onde radiales, complétée par une description en termes de trajectoires elliptiques de l'électron optique. Obtention d'expressions analytiques de ces intégrales dont on simplifie le calcul à l'aide d'une méthode basée sur le développement limite d'une fonction bien adaptée à des calculs par interpolation ou extrapolation : elles s'expriment toutes en termes de deux fonctions fondamentales qui ne dépendent que de la différence entre deux nombres quantiques principaux effectifs des états initial et final. Déduction de forces d'oscillateur et probabilités de transition aussi précises que celles obtenues par quantique.
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Verdebout, Simon. "On the use of non-orthogonal partition correlation functions in atomic physics: theory and applications." Doctoral thesis, Universite Libre de Bruxelles, 2012. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/209620.

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Our thesis tackles the many-electronic problem considering a non-relativistic and a relativistic orbital approach. Using the suites of programs ATSP and GRASP, we are able to approximate many-electron wave functions beyond the independent particle model by considering a superposition of CSFs. The optimization process, based on the variational principle, provides the best possible mixing coefficients fixing the linear combination of CSFs and spin-orbital basis on which we impose the orthonormality condition between functions of the same l or kappa subspace. Using this conventional approach within the relativistic framework, we estimate different properties of the triply ionized antimony atom (Sb IV), namely transition energies, transition probabilities, isotope shifts and a hyperfine-induced transition.<p><p>In the aim of partially relaxing the orthogonality constraints between correlation orbitals, we use the variational principle for targeting specific correlation effects by tailoring the configuration space. Independent sets of correlation orbitals, embedded in PCF, are produced from MCHF calculations. These non-orthogonal functions span CSF spaces that are coupled to each other by solving the associated generalized eigenvalue problem. The Hamiltonian and overlap matrix elements are evaluated using the biorthonormal orbital transformations and the efficient counter-transformations of the configuration interaction eigenvectors. This original method is successfully applied for describing different light atomic systems such as Li I, Be I, B I, C II and Ne I. An unwanted effect, called the ``constraint effect', is described and studied for these particular atomic systems. Even if this constraint can be completely relaxed through the DPCFI method, the computational resources required by such an approach lead us to study some simple strategies relaxing partially this constraint. This study takes it place in the context of neutral beryllium for which we test two particular strategies: one based on a weight criterion and one based on the type of excitations. Before concluding, we expose some developments combining the SCF process and the biorthonormal condition to relax the orthogonality constraints that are presently applied to the optimization process of the spin-orbital basis.<p>/<p>Dans notre thèse, nous abordons le problème polyélectronique dans un contexte non-relativiste et relativiste en adoptant une approche orbitalaire. En utilisant les suites de programmes reconnues ATSP et GRASP, nous sommes aptes à approcher des fonctions d'ondes polyélectroniques au-delà du modèle des particules indépendantes en utilisant une superposition de CSFs. Le processus d'optimisation, basé sur le principe des variations, fournit la meilleure estimation possible des coefficients de mélange, fixant la combinaison linéaire de CSFs et la meilleure base de spin-orbitales sur laquelle on impose la condition d'orthonormalité entre les fonctions appartenant au même sous-espace l ou kappa. En adoptant cette approche dans un cadre relativiste, nous évaluons des énergies de transition, des probabilités de transition, des déplacements isotopiques ainsi qu'une transition induite par mélange hyperfin pour l'atome d'antimoine trois fois ionisé (Sb IV).<p><p>Dans le but de relâcher partiellement les contraintes d'orthogonalité entre les orbitales de corrélation, nous utilisons le principe des variations afin de cibler des effets précis de la corrélation en taillant l'espace des configurations. Les ensembles indépendants d'orbitales de corrélation sont obtenus via la méthode MCHF. Les espaces de CSFs, exprimés sur ces fonctions mono-électronique non-orthogonales, sont couplés en résolvant le problème aux valeurs propres généralisé associé. Les matrices Hamiltonienne et de recouvrement sont déterminées au moyen de la technique des transformations biorthonormales et de la contre-transformation des vecteurs propres associés. Cette méthode originale est utilisée avec succès pour décrire des systèmes atomiques légers comme Li I, Be I, B I, C II et Ne I. Un effet indésirable, appelé ``effet de contrainte', est déecrit et étudié pour ces derniers systèmes atomiques. Même si ces contraintes peuvent-être en principe totalement levées au travers de la méthode DPCFI, les ressources nécessaires à l'application de cette dernière approche nous ont conduit à la recherche de stratégies simples et efficaces autorisant leur levée partielle. Pour ce faire, dans le cadre de nos calculs réalisés sur l'atome de béryllium, nous avons envisagé deux stratégies particulières: l'une basée sur les coefficients de mélange et l'autre basée sur le type d'excitation. Avant de conclure, nous proposons quelques développements combinant le processus auto-cohérent et la condition de biorthonormalité dans le but de relâcher les contraintes d'orthogonalité appliquées lors du processus d'optimisation de la base de spin-orbitales.<br>Doctorat en Sciences de l'ingénieur<br>info:eu-repo/semantics/nonPublished
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Santos, Jackson da Silva. "An?lise sobre diferentes abordagens de configura??o eletr?nica de elementos apresentados em livros de qu?mica." Universidade Federal do Rio Grande do Norte, 2011. http://repositorio.ufrn.br:8080/jspui/handle/123456789/17658.

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Made available in DSpace on 2014-12-17T15:41:57Z (GMT). No. of bitstreams: 1 JacksonSS_DISSERT.pdf: 3709927 bytes, checksum: 4cec63d3bb80372612d5fdea7750717f (MD5) Previous issue date: 2011-05-20<br>Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior<br>This study aimed to identify and review of the conceptual differences presented by authors of books, focusing on the theme of electronic configuration. It shows the changing concepts of electronic configuration, its implications for the cognitive development of students and their relations with the contemporary world. We identified possible obstacles in books generated in the search for simplifications, situations of different concepts of energy in the electron configuration for sublevels. For this analysis was carried out in several books, and some other general chemistry and inorganic chemistry without distinguishing between level of education, whether secondary or higher. It was found that some books for school books corroborated with higher education, others do not. To check the consistency of what was discussed, it was a survey of 30 teachers, it was found divergent points of responses, particularly with respect to the energy sublevels and authorship of the diagram which facilitated the electron configuration. It was found that the total 22professores, ie, 73,33% answered correctly on the energy sublevel more calcium (Ca) and 80%, ie, 24 teachers responded incorrectly on the iron. As for the authorship of the diagram used to facilitate the electronic configuration, we obtained 93, 33% of teachers indicated that they followed a diagram, and this was called "Diagram of Linus Pauling," teacher 01, 3,33%, indicated that the diagram was authored by Madelung and 01, 3,33%, did not respond to question. Was observed that it is necessary a more detailed assessment of ancient writings, as the search for simplifications and generalizations, not so plausible, lead to errors and consequences negative for understanding the properties of many substances. It was found that quantum mechanics combined with spectroscopic data should be part of a more thorough analysis, especially when it extends situations atoms monoelectronicpolieletr?nicos to describe atoms, because factors such as effective nuclear charge and shielding factor must be taken into consideration, because interactions there is inside an atom, described by a set ofquantum numbers, sometimes not taken into account<br>Este trabalho teve como objetivo a identifica??o e coment?rio das diferen?as conceituais apresentadas por autores de livros, enfocando o tema configura??o eletr?nica. Essa an?lise mostra as mudan?as de conceitos sobre configura??o eletr?nica, suas implica??es no desenvolvimento cognitivo de alunos e as suas rela??es com o mundo contempor?neo. Identificou-se em livros poss?veis entraves gerados na busca de simplifica??es, situa??es de diferentes conceitos de energia na configura??o eletr?nica por subn?veis. Para tanto foi realizada uma an?lise em v?rios livros, sendo alguns de qu?mica geral e outros de qu?mica inorg?nica sem distin??o entre n?vel de ensino, se m?dio ou superior. Verificou-se que alguns livros de ensino m?dio corroboravam com livros de ensino superior, outros n?o. Para verificar a consist?ncia do que se estava analisado, fez-se uma pesquisa com 30 professores, em que foi encontrado pontos divergentes de respostas, com rela??o principalmente ? energia de subn?veis e autoria do diagrama que facilitava a configura??o eletr?nica. Constatou-se que do total, 22 professores, ou seja, 73,33% responderam corretamente sobre o subn?vel mais energ?tico do c?lcio (Ca) e 80%, ou seja, 24 professores responderam incorretamente sobre o ferro. J? quanto a autoria do diagrama usado para facilitar a configura??o eletr?nica, obteve-se93,33% de professores que indicaram que seguiam um diagrama, e este era denominado de diagrama de Linus Pauling , 01 professor, 3,33%, indicou que o diagrama era de autoria de Madelung e 01, 3,33%, n?o respondeu a pergunta.Foi observado que ? necess?rio uma avalia??o mais minuciosa de escritos antigos, pois a busca de simplifica??es e generaliza??es, n?o t?o plaus?veis, levam a erros e consequ?ncias negativas para a compreens?o das propriedades de muitas subst?ncias. Verificou-se que a mec?nica qu?ntica aliada a dados espectrosc?picos deve fazer parte de uma an?lise mais minuciosa, principalmente quando se estende situa??es de ?tomos monoeletr?nicos para descrever ?tomos polieletr?nicos, pois fatores como carga nuclear efetiva e fator de blindagem devem ser levados em considera??o, devido a intera??es que h? internamente num ?tomo, descrito por um conjunto de n?meros qu?nticos, ?s vezes n?o levados em considera??o
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Hliwa, Mohamed. "Traitement simplifie des interactions moleculaires en chimie quantique." Toulouse 3, 1988. http://www.theses.fr/1988TOU30038.

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Calculs ab initio sur le systeme hautement degenere cr h: mise en evidence d'un fort couplage entre etats ioniques et neutres et analyse des fonctions d'onde dans une description diabatique. Proposition d'une methode perturbative pour calcul des energies de dispersion entre un systeme versatil a (decrit dans une grande base) et un systeme quasi passif b (traite a l'approximation en coeur gele et caracterise par sa polarisabilite); calcul scf + ci de (a + b gele), du champ electrique exerce par a sur b, et de ses fluctuations, a l'aide d'un hamiltonien effectif; application a l'etude des courbes de potentiel des premiers etats excites des molecules diatomiques de ar avec na, k ou mg. Emploi de la theorie des pseudopotentiels et des potentiels modeles pour le calcul de potentiels impulsifs d'atomes inertes transferables a des systemes moleculaires; a partir de ces potentiels, calcul d'energies de dispersion applicable a la spectroscopie d'atomes alcalins en matiere de gaz rare
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BARFIELD, ARIEL FOOTE. "CONFIGURATION MIXING AND OCTUPOLE STUDIES OF NUCLEI WITHIN THE INTERACTING BOSON MODEL." Diss., The University of Arizona, 1986. http://hdl.handle.net/10150/188141.

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The Interacting Boson Model (IBM) has been very successful in describing the collective properties of nuclei. This work concerns two systematic applications of the model, one involving configuration mixing, and the other involving octupole bands. The even isotopes of mercury are of special interest because of the coexistence of two sets of bands, of very different character, in the lighter nuclei. The neutron-proton IBM (IBM-2) with configuration mixing provides a good description, both of states built on the normal ground state and of those associated with a proton pair excitation across the Z = 82 closed-shell gap. Eleven isotopes are studied, ranging from the middle of the neutron shell to very near the doubly closed shell at ²⁰⁸Pb. The same Hamiltonian is used for all the nuclei studied, with parameters which are constant or smoothly varying. There have been extensive IBM studies of low-lying positive parity bands, which are based on the ground state and the quadrupole degree of freedom. The present work comprises the first systematic IBM study of the corresponding negative parity bands, which are based on the octupole degree of freedom. In this model, an f boson is coupled to a positive parity core, described by the usual s and d bosons. This is done within the original IBM framework, called IBM-1, which does not include separate neutron and proton degrees of freedom. The IBM octupole model is presented and the phenomenology is explored, both for the full model, and for the SU(3) limit of the model. Calculated energy spectra and B(E3) transition rates are presented for nine deformed rare-earth nuclei. There is good agreement with available experimental data for these nuclei. It is shown that nuclei for which the two lowest octupole bands are K = 2 and 0 cannot be described within the present model. In this case, it appears that separate neutron and proton octupole degrees of freedom are necessary. The exchange term in the Hamiltonian is shown to arise from a neutron-proton octupole-octupole interaction. A consistent octupole model is developed and successfully applied to the nucleus ¹⁶⁸Er.
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Mirzaei, Shokoufeh. "Supply chain network configuration: dynamicity and sustainability." Diss., Wichita State University, 2012. http://hdl.handle.net/10057/5362.

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This dissertation consists of five submission-ready accepted/submitted papers that address some of the key supply chain problems. Supply chain problems, in terms of the area that they address, can be classified into four major groups: location-allocation problem, transportation problem, manufacturing problem, and inventory problem. In this dissertation, location-allocation and location-routing problems, also called LRPs, are studied using two approaches. In the first approach, presented in Chapters 2 and 3, it is assumed that the value of some parameters of the network are dynamically changing. The objective here is to minimize the total system cost by finding the best location-allocation and routing plan when demand and travel times are dynamic. The dynamic nature of demand/travel time is presented by functions obtained from historical data. In the second approach, the sustainability perspective of the LRP is considered. The objective here is also to minimize the total network cost. However, the total cost is presented in terms of energy cost because of the lack of literature investigating the energy effectiveness of a location-routing plan. Traditionally, the objective function of the LRP is expressed in terms of distance minimization, although distance is not the only factor that contributes to energy consumption in an LRP. This perspective is thoroughly discussed in chapters 4 and 5. Due to the rising price of fuel, industries are concerned more than ever about their transportation costs and modes. In the current economic atmosphere, railway transportation is extremely in demand. Hence, to continue the sustainability part of this dissertation, a rail freight transportation system is investigated. The objective here is to develop a heuristic algorithm that can provide a cost-effective train scheduling plan in a matter of seconds. The main contribution in this section is the integration of a pool of business cost elements and constraints existing in practical train-scheduling problems for obtaining results.<br>Thesis (Ph.D.)--Wichita State University, College of Engineering, Dept. of Industrial and Manufacturing Engineering
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Jacob, Aju. "Distributed configuration management for reconfigurable cluster computing." [Gainesville, Fla.] : University of Florida, 2004. http://purl.fcla.edu/fcla/etd/UFE0007181.

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Zhong, Cheng Zhang. "Relativistic theories of magnetic properties of atoms." Thesis, University of Cambridge, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.254433.

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Books on the topic "Electronic configuration of atoms"

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1950-, Wilson S., ed. Electron correlation in atoms and molecules. Plenum Press, 1987.

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Stallcop, James R. Ab initio potential-energy surfaces and electron-spin-exchange cross sections for H-O₂ interactions. National Aeronautics and Space Administration, 1996.

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Harry, Partridge, Levin Eugene, and United States. National Aeronautics and Space Administration., eds. Ab initio potential-energy surfaces and electron-spin-exchange cross sections for H-O₂ interactions. National Aeronautics and Space Administration, 1996.

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Stallcop, James R. Ab initio potential-energy surfaces and electron-spin-exchange cross sections for H-O₂ interactions. National Aeronautics and Space Administration, 1996.

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Brazilian School on Electronic Structure (2nd 1989 Olinda, Brazil). Electronic structure of atoms, molecules and solids : Brazilian School on Electronic Structure II. Edited by Canuto Sylvio, Castro José D'Albuquerque e, and Paixão Fernando J. World Scientific, 1990.

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Sen, K. D., ed. Electronic Structure of Quantum Confined Atoms and Molecules. Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-09982-8.

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Laura, Chappell, ed. Advanced Cisco router configuration. Macmillan, 1999.

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Deal, Richard A. CCNP Cisco LAN switch configuration. Coriolis Group Books, 1999.

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International Conference on the Physics of Electronic and Atomic Collisions (14th 1985 Palo Alto). Electronic and atomic collisions: Abstracts of contributed papers : fourteenth International Conference on the Physics of Electronic and Atomic Collisions, Palo Alto, 1985. North-Holland, 1985.

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Miller-White, Marilyn. MCTS Windows SharePoint Services 3.0 Configuration Study Guide. John Wiley & Sons, Ltd., 2009.

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Book chapters on the topic "Electronic configuration of atoms"

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Raven, Will. "Electronic Structure and Atomic Notation." In Atomic Physics for Everyone. Springer Nature Switzerland, 2024. http://dx.doi.org/10.1007/978-3-031-69507-0_8.

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AbstractIn this chapter, we explore the fundamental principles governing the electronic structure of atoms and the notation used to describe it. We begin by examining energy level spacings across various elements, highlighting how the number of electrons influences the complexity of these levels. The Coulomb interaction and electron shell filling patterns are introduced as key factors determining atomic state energies. Through detailed discussions on electronic configurations and term symbols, we illustrate how angular momentum, both in individual electrons and in atoms as a whole, impacts energy states. We also discuss fine structure splitting and hyperfine structure splitting. By the end of this chapter, readers will have a comprehensive understanding of the labels used by atomic physicists for electronic levels in atoms. Additionally, we differentiate between fermions and bosons, emphasizing their roles and significance in atomic and nuclear physics.
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Ahlrichs, Reinhart. "Basic Mathematical Properties of Electronic Wave Functions in Configuration Space." In Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules. Springer Netherlands, 1989. http://dx.doi.org/10.1007/978-94-009-2329-4_1.

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Karazija, Romas. "Fundamentals of Atomic Theory. The One-Configuration Approximation." In Introduction to the Theory of X-Ray and Electronic Spectra of Free Atoms. Springer US, 1996. http://dx.doi.org/10.1007/978-1-4899-1534-4_1.

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Ishii, Y. "Effects of Electronic and Atomic Shell Configurations on Fragmentations of Metal Clusters." In Clustering Phenomena in Atoms and Nuclei. Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-662-02827-8_38.

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Sasaki, F., M. Sekiya, T. Noro, K. Ohtsuki, and Y. Osanai. "Non-Relativistic Configuration Interaction Calculations for Many-Electron Atoms: ATOMCI." In Modem Techniques in Computational Chemistry: MOTECC-91. Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3032-5_3.

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Sasaki, F., M. Sekiya, T. Noro, K. Ohtsuki, and Y. Osanai. "Non-Relativistic Configuration Interaction Calculations for Many-Electron Atoms: ATOMCI." In Modern Techniques in Computational Chemistry: MOTECC™-90. Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-2219-8_4.

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Shavitt, Isaiah. "Unitary Group Approach to Configuration Interaction Calculations of the Electronic Structure of Atoms and Molecules." In Mathematical Frontiers in Computational Chemical Physics. Springer US, 1988. http://dx.doi.org/10.1007/978-1-4684-6363-7_11.

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Karazija, Romas. "The Structure of Atomic Electron Shells. Configurations with Vacancies." In Introduction to the Theory of X-Ray and Electronic Spectra of Free Atoms. Springer US, 1996. http://dx.doi.org/10.1007/978-1-4899-1534-4_3.

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Helgaker, Trygve, Poul Jørgensen, and Jeppe Olsen. "Configuration-Interaction Theory." In Molecular Electronic-Structure Theory. John Wiley & Sons, Ltd, 2014. http://dx.doi.org/10.1002/9781119019572.ch11.

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Hanson, Ronald K., R. Mitchell Spearrin, and Christopher S. Goldenstein. "Electronic Spectra of Atoms." In Spectroscopy and Optical Diagnostics for Gases. Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-23252-2_9.

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Conference papers on the topic "Electronic configuration of atoms"

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Dumitrașcu, Elena-Valentina, and Robert-Alexandru Dobre. "Optimal Configuration of a Low Computational Siren Detector Using Bayesian Optimization." In 2024 Advanced Topics on Measurement and Simulation (ATOMS). IEEE, 2024. https://doi.org/10.1109/atoms60779.2024.10921517.

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Săraru, Vasile-Vladut, Adriana-Elena Rădoi, Rodica-Claudia Constantinescu, and Bogdan Alexandrescu. "The Automation of the Configuration Process and Monitoring of Events within a Data Center Network Infrastructure." In 2024 Advanced Topics on Measurement and Simulation (ATOMS). IEEE, 2024. https://doi.org/10.1109/atoms60779.2024.10921581.

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Toader, Radu Marian, Andrei Brînzea, and Mihai Togan. "PKCS#11 Driver for Remote Qualified Electronic Signatures." In 2024 Advanced Topics on Measurement and Simulation (ATOMS). IEEE, 2024. https://doi.org/10.1109/atoms60779.2024.10921520.

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Brînzea, Andrei, and Iulian Aciobănitei. "A Versatile Helper Module for Remote Qualified Electronic Signatures." In 2024 Advanced Topics on Measurement and Simulation (ATOMS). IEEE, 2024. https://doi.org/10.1109/atoms60779.2024.10921601.

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Makarenko, Olena, Iryna Podchernyaeva, and Olha Hetman. "Application of Samsonov’s configuration model in establishing the influence of the electronic structure of d-metals on thermal electron emission of WBa cathodes." In IXth INTERNATIONAL SAMSONOV CONFERENCE “MATERIALS SCIENCE OF REFRACTORY COMPOUNDS”. Frantsevich Ukrainian Materials Research Society, 2024. http://dx.doi.org/10.62564/m4-om7404.

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Electron emission from WBa-cathodes is carried out from an adsorbed layer of barium and oxygen atoms on W or other d-metal adsorbents. When films of the d-metals Re, Os, Ir and Ru are deposited on the emitting surface, the work function φ decreases by 0.2 eV; and in the case of Pt, Pd and Au, it increases by 0.2 eV. The aim of the work is determine the effect of the electronic structure of d-metals on the work function of the WBa cathode using the Samsonov configuration model. According to Samsonov’s configuration model, the formation of a condensed state is accompanied by the division of valence electrons into two subsystems: localized and itinerant electrons. Free-filled and half-filled configurations such as s2, s2р6, d0, d5, d10 are the most energetically stable in the spectrum of configurations.According to Samsonov’s model, oxygen atoms are electron acceptors, since they tend to fill the valence orbitals 2s22p4 with electrons in the energetically more stable state of 2s22p6. Ba atoms are electron donors, donating their 6s2 valence electrons to oxygen to form surface dipoles Ba+– O- with ionic bonds. These dipoles reduce the work function of W. Re, Os, Ir and Ru atoms have unpaired electrons in the orbitals d6 and d7, which, upon energy absorbing, transform into sp-valence states and can be electron donors, ensuring the maximum population of sp - states of oxygen. As a result, the degree of polarizability of Ba+ – O- dipoles on the surface of these adsorbents increases, which further reduces φ. Pt, Pd and Au atoms with stable d9 and d10 orbitals have a reduced donor ability and do not have the effect of reducing the work function. Сonclusion. The main mechanism of emission of WBa cathodes is the donor-acceptor interaction of adsorbed atoms among themselves and with the adsorbent, leading to the formation of polarized dipoles responsible for the escape of electrons into vacuum.
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Rosenwaks, S., R. Tel-Dan, and J. Bachar. "Excitation of Bi, Bi2 and BiO via multiple collisions with singlet molecular oxygen." In OSA Annual Meeting. Optica Publishing Group, 1986. http://dx.doi.org/10.1364/oam.1986.wb7.

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Chemiexcitation of metastable electronic states of atoms and small molecules has been suggested as a means of achieving efficient, cw laser operation in the visible (and near-IR and UV) wavelength region. The present research is part of an ongoing effort aimed at providing guidelines for obtaining excitation of metastable states via collisions with singlet molecular oxygen. The low excited states of the bismuth atom, belonging to the p3 ground-state configuration, are metastable with transition probabilities ⩽120 s−1. These metastable states can be populated as a result of one to three fruitful collisions of a ground state atom with an O2(1Δ) (E = 7882 cm−1) and/or O2(1∑) (E = 13,121 cm−1) molecules. Some of these collisional energy transfer steps are highly resonant. O2 (1Δ) and (1∑) can similarly populate electronic states of Bi2 and BiO. This paper reports on preliminary studies of reactions of O2(1Δ) and (1∑) with Bi vapor. Mechanisms for production of excited species in Bi/O2 mixtures are inferred from the dependence of the intensity of the emission from these species on the concentration of Bi atoms and Bi2 molecules.
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Li, Jiaxuan, Hongwei Zhu, Taowei Wang, et al. "Adsorption and Diffusion of Silver on SiC(111) and ZrC(111) Surfaces: A First Principles Study." In 2024 31st International Conference on Nuclear Engineering. American Society of Mechanical Engineers, 2024. http://dx.doi.org/10.1115/icone31-137055.

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Abstract First-principles calculation have been implemented to investigate the adsorption and diffusion behaviors of Ag atom on β-SiC(111) and ZrC(111) surfaces. The configurations of Ag adsorbed on FCC site of β-SiC(111) surface and ZrC(111) surface have strongest stability and the adsorption energies of these two configurations were −2.775 eV and −3.192 eV, respectively. The electronic structures of these two most stable configurations were analyzed by charge density difference (CDD) plots and particle density of states (PDOS), and the results shows that there are strong interactions between the Ag atom and surface atoms, indicating chemical bonds are formed between the Ag atom and surface Si atoms or Zr atoms. The surface diffusion barriers and minimum energy paths (MEP) were determined by climbing image nudged elastic band (CI-NEB) method. The results suggest that the energy barriers of Ag atom diffused from the FCC site to the neighboring FCC site are 0.166 eV for β-SiC(111) surface and 0.150 eV for ZrC(111) surface. The surface diffusion coefficients of Ag atom on β-SiC(111) and ZrC(111) surfaces at 1273 K are 4.035 × 10−8 m2/s and 2.503 × 10−8 m2/s, respectively. The surface diffusion coefficient results indicate that it is easier for Ag atom diffuses on β-SiC(111) than on ZrC(111) surface.
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Prokhorenko, A., A. Gnidenko, A. Chibisov, and M. Chibisova. "QUANTUM-MECHANICAL STUDY OF THE SUBSTITUTION AND ADSORPTION OF P ATOMS ON SILICENE." In Mathematical modeling in materials science of electronic component. LCC MAKS Press, 2022. http://dx.doi.org/10.29003/m3095.mmmsec-2022/143-146.

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Using quantum mechanical calculations, the binding energies of silicene with phosphorus atoms adsorbed on its surface was determined. The most favorable mutual arrangement of phosphorus atoms on the surface of silicene has been revealed. The change in the charge and local magnetic moment on phosphorus atoms depending on the specified configurations has been studied.
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Avouris, Ph, I. W. Lyo, F. Bozso, B. Schubert, and R. Hoffmann. "The Elucidation of the Mechanism of the Initial Stages of Si(111)-7x7 Oxidation Using Scanning Tunneling Microscopy." In The Microphysics of Surfaces: Beam-Induced Processes. Optica Publishing Group, 1991. http://dx.doi.org/10.1364/msbip.1991.mb2.

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The capability of the scanning tunneling microscopy (STM) and spectroscopy (STS) to probe the topography and electronic structure of surfaces and adsorbate layers with atomic resolution makes it a powerful tool in the study of surface chemistry (1). Here we use STM, STS, ultraviolet photocmission spectroscopy (UPS) and electronic structure calculations to study the long-standing problem involving the nature of the initial stages of the oxidation of silicon. There have been a large number of studies on this issue utilizing a great variety of techniques. However, not only is the mechanism of oxidation still unclear, but there is not even agreement on what kind of product(s) is formed. Several different configurations have been proposed for the oxygen-containing sites in the early stages of the reaction (2). They involve oxygen atoms saturating the dangling-bonds of top-layer Si atoms, oxygen atoms inserted in back-bonds but leaving the dangling-bonds intact, or molecular forms of oxygen attached to surface atoms or bridging two surface Si atoms.
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Philipsen, V., J. Bastiaansen, E. Vandeweert, P. Lievens, and R. E. Silverans. "Electron configuration dependence of kinetic energy distributions of ion-beam sputtered Ni atoms studied by double resonant laser ionization." In The ninth international symposium on resonance ionization spectroscopy:New directions and applications. AIP, 1998. http://dx.doi.org/10.1063/1.57167.

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Reports on the topic "Electronic configuration of atoms"

1

Ків, Арнольд Юхимович, D. Fuks, Наталя Володимирівна Моісеєнко, and Володимир Миколайович Соловйов. Silicon-aluminum bonding in Al alloys. Transport and Telecommunication Institute, 2002. http://dx.doi.org/10.31812/0564/1033.

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Ab initio calculation was performed to investigate the nature of Si-Al bonding in Al based alloys. Total electronic energy Etot for different configurations of the model cluster Si2Al6 was calculated. When the model cluster consists of two perfect tetrahedrons there is a strong influence of the Si-Si distance on the Si-Al adiabatic potential. The equilibrium distance between Si and Al atoms increases with the length of Si-Si bond increasing. It was concluded that description of Si clusters in Al matrix demands an account of the angle depending part of Si-Al interaction.
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Centurion, Martin, and Anthony Starace. Ultrafast Imaging of Electronic Motion in Atoms and Molecules. Defense Technical Information Center, 2016. http://dx.doi.org/10.21236/ad1003359.

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Kiv, A. E., T. I. Maximova, and V. N. Soloviev. Microstructure of the relaxed (001) Si surface. [б. в.], 1999. http://dx.doi.org/10.31812/0564/1244.

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We have applied molecular dynamics method and semi-empirical potential [1] to obtain the realistic picture of Si surface layers relaxation. The starting configuration was taken as a parallelepiped containing 864 atoms. There were 12 layers with 72 atoms in each one. Periodic boundary conditions were used in two dimensions.
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Harrison, R. J., and E. A. Stahlberg. Massively parallel full configuration interaction. Benchmark electronic structure calculations on the Intel Touchstone Delta. Office of Scientific and Technical Information (OSTI), 1994. http://dx.doi.org/10.2172/10188021.

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Kiv, A. E., T. I. Maximova, and V. N. Soloviev. Microstructure of the relaxed (001) Si surface. [б. в.], 1999. http://dx.doi.org/10.31812/0564/1245.

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We have applied molecular dynamics method and semi-empirical potential [1] to obtain the realistic picture of Si surface layers relaxation.The starting configuration was taken as a parallelepiped containing 864 atoms. There were 12 layers with 72 atoms in each one. Periodic boundary conditions were used in two dimensions. At first all atoms were in normal lattice positions. The relaxation of Si surface, which corresponds to (001) plane was investigated. MD method was applied in its standard form i.e. the equations of motion were solved by using of the central difference scheme. The time-step was 10-14s.
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McCurdy, C. William. Ultrafast Processes in Atoms and Molecules: Integrated treatment of electronic and nuclear motion in ultrashort XUV pulses. Office of Scientific and Technical Information (OSTI), 2017. http://dx.doi.org/10.2172/1413524.

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Tam, Simon, Michel Macler, Michelle E. DeRose, and Mario E. Fajardo. Electronic Spectroscopy of B Atoms and B2 Molecules Isolated in Para-H2, Normal-D2, Ne, Ar, Kr, and Xe Matrices. Defense Technical Information Center, 2000. http://dx.doi.org/10.21236/ada408930.

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Fowler. L51754 Field Application of Electronic Gas Admission with Cylinder Pressure Feedback for LB Engines. Pipeline Research Council International, Inc. (PRCI), 1996. http://dx.doi.org/10.55274/r0010363.

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�The purpose of this project was to evaluate the performance of electronic fuel gas admission valves and effects of continuous automatic cylinder balancing of large bore natural gas engines under actual field conditions. These goals have already been met under laboratory conditions at the Colorado State University Engines and Energy Conversion Laboratory in Fort Collins. The specific project objectives were to:1. Extend the feasibility of electronic fuel gas admission valves where gas valve timing and duration are varied to optimize fuel control and charge mixing from the laboratory environment to actual field applications. 2. Extend the feasibility of closed loop control using in-cylinder pressure sensors to achieve continuous, automatic power cylinder balancing from the laboratory environment to actual field applications. 3. Repeat the benefits of automatic continuous cylinder balancing shown in the laboratory testing under actual field conditions (i.e. fuel savings, improved cylinder misfire rates, improved emissions levels). In order to accomplish these objectives, the Woodward Governor Company AutoBalance TM 5000 control system was installed and tested at four host sites. Although the specific test plan differed slightly for the four host sites, the focus of the test program was consistent. The primary objective was to evaluate the effects of engine balance and the performance of the control system by testing a matrix of varying engine loads and speeds. Load and speed are the two primary control parameters affecting engine balance. Other tests were conducted to determine the effects of the electronic gas admission valve (EGAV) configuration (i.e. start of admission, end of admission, and duration).
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Korotun, Olha V., Tetiana A. Vakaliuk, and Vladimir N. Soloviev. Model of using cloud-based environment in training databases of future IT specialists. [б. в.], 2020. http://dx.doi.org/10.31812/123456789/3865.

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The authors substantiates and develops the model of using cloud-based environment (CBE) in the training of databases of future information technology (IT) specialists, which consists of interrelated units: target (purpose, task of using CBE), conceptual (pedagogical approaches, didactic principles), organizational and semantic (characteristics of CBE, basic requirements for CBE, subjects of training, CBE of the teacher, CBE of the student, curricula of institution of higher education, educational-methodical complex of discipline “Databases”, installation and configuration of database management system, development of educational material from the database in electronic form, selection of cloud-based systems of distance learning, introduction of cloud-based systems of distance learning in the training of students’ databases, selection of CBE in database training (databases, forms, methods, tools), evaluative (criteria, indicators, levels of professional and practical competence of future IT specialists on the use of CBE in database training), effective (increased formation of the information and communication technologies of future IT specialists on the use of CBE in database training).
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Khrushch, Nila, Pavlo Hryhoruk, Tetiana Hovorushchenko, Sergii Lysenko, Liudmyla Prystupa, and Liudmyla Vahanova. Assessment of bank's financial security levels based on a comprehensive index using information technology. [б. в.], 2020. http://dx.doi.org/10.31812/123456789/4474.

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The article considers the issues of assessing the level of financial security of the bank. An analysis of existing approaches to solving this problem. A scientific and methodological approach based on the application of comprehensive assessment technology is proposed. The computational algorithm is presented in the form of a four-stage procedure, which contains the identification of the initial data set, their normalization, calculation of the partial composite indexes, and a comprehensive index of financial security. Results have interpretation. Determining the levels of financial security and the limits of the relevant integrated indicator is based on the analysis of the configuration of objects in the two-scale space of partial composite indexes, which is based on the division of the set of initial indicators by content characteristics. The results of the grouping generally coincided with the results of the banks ranking according to the rating assessment of their stability, presented in official statistics. The article presents the practical implementation of the proposed computational procedure. To automate calculations and the possibility of scenario modeling, an electronic form of a spreadsheet was created with the help of form controls. The obtained results allowed us to identify the number of levels of financial security and their boundaries.
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