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Dissertations / Theses on the topic 'Quantum chemistry calculation'

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Published: 4 June 2021

Last updated: 9 February 2022

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1

Karaoz, Muzaffer Kaan. "Quantum Mechanical Calculation Of Nitrous Oxide Decomposition On Transition Metals." Master's thesis, METU, 2007. http://etd.lib.metu.edu.tr/upload/12608999/index.pdf.

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Nitrous oxide decomposition on Ag51, Au51, Pt22, Rh51 and Ir51 clusters representing (111) surface were studied quantum mechanically by using the method of ONIOM with high layer DFT region and low layer of molecular mechanics region utilizing universal force field (UFF). The basis set employed in the DFT calculations is the Los Alamos LANL2DZ effective core pseudo-potentials (ECP) for silver, gold, platinum, rhodium and iridium and 3-21G** for nitrogen, oxygen and hydrogen. Nitrous oxide was decomposed on the all metal surfaces investigated in this study by leaving oxygen atom adsorbed as supp

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2

Kindahl, Tomas. "Synthesis and development of compounds for nonlinear absorption of light." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-60190.

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High-intensity light — for instance that from a laser — can be destructive, not only to the human eye, but also to equipment such as imaging sensors and optical communication devices. Therefore, effective protection against such light is desirable. A protection device should ideally have high transmission to non-damaging light, and should also be fast-acting in order to effectively stop high-intensity light. In working towards a protection device, there is a need to conduct fundamental research in order to understand the processes involved. One of the photophysical processes of special interes

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3

Nepal, Binod. "Quantum Mechanical Studies of Charge Assisted Hydrogen and Halogen Bonds." DigitalCommons@USU, 2016. https://digitalcommons.usu.edu/etd/5027.

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This dissertation is mainly focused on charge assisted noncovalent interactions specially hydrogen and halogen bonds. Generally, noncovalent interactions are only weak forces of interaction but an introduction of suitable charge on binding units increases the strength of the noncovalent bonds by a several orders of magnitude. These charge assisted noncovalent interactions have wide ranges of applications from crystal engineering to drug design. Not only that, nature accomplishes a number of important tasks using these interactions. Although, a good number of theoretical and experimental studie

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4

Pan, Zhifang. "AB initio calculation of vibration frequencies, infrared intensities, and structures for: H₄+, LI₂H₂+ and LI₄+, and deuterated analogs : AB initio study of potential surface for decomposition of H₄ cluster derived from charge neutralization of H₄+Ion : AB initio study of the structures and vibrational frequencies of CF₄-and CF₃CL-." Diss., Georgia Institute of Technology, 1994. http://hdl.handle.net/1853/27073.

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5

Jäger, Norbert. "Molekülmechanische und quantenchemische Berechnung der räumlichen und elektronischen Struktur von Vanadium(IV)- und Oxo-Rhenium(V)-Chelaten dreizähnig diacider Liganden." Phd thesis, Universität Potsdam, 1998. http://opus.kobv.de/ubp/volltexte/2005/154/.

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In dieser Arbeit wurden die Molekülstrukturen und die elektronischen Eigenschaften von Vanadium(IV)- und Oxo-Rhenium(V)-Chelaten mit einem kombinierten molekülmechanisch-quantenchemischen Ansatz untersucht, um sterische und elektronische Effekte der Komplexierung mit einem theoretischen Modell zu quantifizieren. Es konnte gezeigt werden, daß auf diese Weise detaillierte Aussagen zu den Bindungsverhältnissen der Metallchelate getroffen werden können. Die Berechnung der Molekülstrukturen gelingt mit exzellenter Übereinstimmung mit den Kristallstrukturen der Komplexe. Die molekülmechanischen Bere

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6

Russell, Caroline. "Quantum mechanical wavepacket calculations on chemical reactions." Thesis, University of Oxford, 1998. https://ora.ox.ac.uk/objects/uuid:bc8fa8c2-7fbd-4fb4-bddf-8086442e36b7.

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The quantum mechanical time-dependent wavepacket method is introduced in the context of the field of chemical dynamics. The theory of the method is presented for two processes of interest in dynamics: molecular photodissociation, and reactive scattering. For the first of these processes, an expression is derived for the absorption spectrum of a molecule undergoing an electronic bound-continuum transition. For the second process, a time-dependent formulation is obtained for the S-matrix, and the "flux formulation" for the calculation of initial state-selected reaction probabilities (ISSRPs) is

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7

Rich, Brian. "Ab Initio Quantum Chemistry Calculations of Phosphorous Oxide Caged Cluster Compounds." Digital Commons @ East Tennessee State University, 2013. https://dc.etsu.edu/honors/174.

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The objective of my thesis was to add to a catalogue of molecular structures that is being compiled as a part of the Standoff Detection Project. The optimized geometry of P8O20 and P20O20 were calculated using restricted Hartree-Fock Theory, using the standard quantum mechanics and computational chemistry programs ECCÈ and NWChem. Unfortunately, due to the extremely time consuming nature of these calculations there was not enough time to complete the calculations for P24O48 and P24O60.

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8

Simka, Harsono Siem 1969. "Application of quantum chemistry calculations in modeling chemical vapor deposition processes." Thesis, Massachusetts Institute of Technology, 1998. http://hdl.handle.net/1721.1/10065.

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9

Jansson, Magnus. "Quantum Chemical Calculations on ESR, Core Excitations, and Isotope Effects in Molecular Systems." Doctoral thesis, Uppsala University, Department of Quantum Chemistry, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4226.

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<p>In this thesis, quantum chemical calculations are undertaken mostly in order to interpret experimental results, but also to learn about computational techniques, their performance and their limitations. In paper I, the ionization-cleavage process of alkenes is investigated and two pathways are followed, one of initial cleavage and subsequent ionization and on the opposite, the other one of initial ionization and subsequent cleavage. The calculations reveal that ionization is best described by a vertical process, which is much faster than the relaxation of the molecule to its ionized structu

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10

Lima, Gilson Alberto Rosa. "Análise de solubilização micelar através do uso de parâmetros derivados de química quântica." Universidade de São Paulo, 2000. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-02122015-124715/.

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Uma das propriedades fundamentais de soluções de micelas aquosas é sua capacidade de solubililizar uma ampla faixa de solutos orgânicos com diferentes graus de polaridade e hidrofobicidade. Recentemente Quina et. aI., estudaram as interações químicas específicas que governam a solubilidade para um ampla faixa de solutos orgânicos em micelas usando relações lineares de energia livre de solvatação (LSERs), baseado nos parâmetros empíricos do soluto desenvolvido por Abraham. O presente trabalho trata a solubilização de solutos orgânicos em micelas baseado em parâmetros obtidos unicamente da estru

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11

Salmon, Carrie R. "Chlorophosphazenes: Formation, Propagation, and Quantum Mechanical Calculations." University of Akron / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=akron1618769901438216.

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12

Rivera, Sharon A. "Inelastic neutron scattering and quantum mechanical calculations of polymorphic organic crystals." Related electronic resource: Current Research at SU : database of SU dissertations, recent titles available full text, 2008. http://wwwlib.umi.com/cr/syr/main.

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13

Lao, Ka Un. "Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems." The Ohio State University, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=osu1457973344.

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14

Takacs, Zoltan. "Chloromethane Complexation by Cryptophanes : Host-Guest Chemistry Investigated by NMR and Quantum Chemical Calculations." Doctoral thesis, Stockholms universitet, Institutionen för material- och miljökemi (MMK), 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-81472.

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Host–guest complexes are widely investigated because of their importance in many industrial applications. The investigation of their physico–chemical properties helps understanding the inclusion phenomenon. The hosts investigated in this work are cryptophane molecules possessing a hydrophobic cavity. They can encapsulate small organic guests such as halo–methanes (CH2Cl2, CHCl3). The encapsulation process was investigated from both the guest and the host point of view. With the help of Nuclear Magnetic Resonance (NMR), the kinetics of complex formation was determined. The information was furth

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15

South, Christopher James. "Quantum Chemistry Calculations of Energetic and Spectroscopic Properties of p- and f-Block Molecules." Thesis, University of North Texas, 2016. https://digital.library.unt.edu/ark:/67531/metadc862830/.

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Quantum chemical methods have been used to model a variety of p- and f-block chemical species to gain insight about their energetic and spectroscopic properties. As well, the studies have provided understanding about the utility of the quantum mechanical approaches employed for the third-row and lanthanide species. The multireference ab initio correlation consistent Composite Approach (MR-ccCA) was utilized to predict dissociation energies for main group third-row molecular species, achieving energies within 1 kcal mol-1 on average from those of experiment and providing the first demonstrati

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16

Suess, C. J. "Quantum chemical calculations of the excited states of porphyrins." Thesis, University of Nottingham, 2018. http://eprints.nottingham.ac.uk/48422/.

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The development of optical multidimensional spectroscopic techniques has opened up new possibilities for the study of biological processes. Ultrafast two-dimensional ultraviolet spectroscopy experiments have determined the rates of tryptophan → heme electron transfer and excitation energy transfer for the two tryptophan residues in myoglobin. Here we show that accurate prediction of these rates can be achieved using Marcus theory in conjunction with time dependent density functional theory (TDDFT). Key intermediate residues between the donor and acceptor are identified, and in particular the r

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17

Kendall, Treavor Allen. "Exploring Siderophore-Mineral Interaction Using Force Microscopy and Computational Chemistry." Diss., Virginia Tech, 2003. http://hdl.handle.net/10919/26961.

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The forces of interaction were measured between the siderophore azotobactin and the minerals goethite (FeOOH) and diaspore (AlOOH) in solution using force microscopy. Azotobactin was covalently linked to a hydrazide terminated atomic force microscope tip using a standard protein coupling technique. Upon contact with each mineral surface, the adhesion force between azotobactin and goethite was two to three times the value observed for the isostructural Al-equivalent diaspore. The affinity for the solid iron oxide surface reflected in the force measurements correlates with the specificity of

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18

XUE, YUAN. "Quantum Mechanical Calculations on Ring-opening Reactions of Hexachlorophosphazenes." University of Akron / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=akron1627595429444473.

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19

Herrera-Morales, Paulo Emilio. "Quantum chemistry calculations of the reactions of gaseous oxygen atoms with clean and adsorbate-terminated Si(100)-(2x1)." [Gainesville, Fla.] : University of Florida, 2005. http://purl.fcla.edu/fcla/etd/UFE0008393.

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20

Crawford, Luke. "Mechanistic insights into enzymatic and homogeneous transition metal catalysis from quantum-chemical calculations." Thesis, University of St Andrews, 2015. http://hdl.handle.net/10023/7818.

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Catalysis is a key area of chemistry. Through catalysis it is possible to achieve better synthetic routes, exploit molecules normally considered to be inactive and also attain novel chemical transformations. The development of new catalysts is crucial to furthering chemistry as a field. Computational chemistry, arising from applying the equations of quantum and classical mechanics to solving chemical problems, offers an essential route to investigating the underlying atomistic detail of catalysis. In this thesis calculations have been applied towards studying a number of different catalytic pr

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21

Zhang, Jinmei. "Accurate Calculations of Molecular Properties with Explicitly Correlated Methods." Diss., Virginia Tech, 2014. http://hdl.handle.net/10919/50144.

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Conventional correlation methods suffer from the slow convergence of electron correlation energies with respect to the size of orbital expansions. This problem is due to the fact that orbital products alone cannot describe the behavior of the exact wave function at short inter-electronic distances. Explicitly correlated methods overcome this basis set problem by including the inter-electronic distances (rij) explicitly in wave function expansions. Here, the origin of the basis set problem of conventional wave function methods is reviewed, and a short history of explicitly correlated methods is

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22

Lövgren, Robin. "Four-component DFT calculations of phosphorescence parameters." Thesis, Linköping University, Computational Physics, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-19180.

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<p>Oscillator strengths and transition energies are calculated for several mono-substitutes of benzene and naphthalene molecules. The substituents investigated are chlorine, bromine and iodine. Calculations for these molecules are presented, at the Hartree-Fock and DFT level of theory. The functional used in DFT is CAM-B3LYP.</p>

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23

Tekin, Emine Deniz. "Investigation Of Biologically Important Small Molecules: Quantum Chemical And Molecular Dynamics Calculations." Phd thesis, METU, 2010. http://etd.lib.metu.edu.tr/upload/12612343/index.pdf.

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In this thesis, six small molecules (S-allylcysteine, S-allyl mercaptocysteine, allicin, methyl propyl disulfide, allyl methyl sulfide and dipropylsulfide) that are found in garlic and onion, and are known to be beneficial for human health were studied using molecular mechanics, semi-empirical methods, ab-initio (Restricted Hartree Fock), and density functional theory. Using the same methods, a synthetic pyrethroid pesticide molecule, called cyfluthrin, was also studied. Structural, vibrational and electronic properties of these molecules were found. These theoretical studies could clarify the

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24

Sharkey, Keeper Layne. "Very Accurate Quantum Mechanical Non-Relativistic Spectra Calculations of Small Atoms & Molecules Employing All-Particle Explicitly Correlated Gaussian Basis Functions." Diss., The University of Arizona, 2015. http://hdl.handle.net/10150/560835.

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Due to the fast increasing capabilities of modern computers it is now feasible to calculate spectra of small atom and molecules with the greater level of accuracy than high-resolution measurements. The mathematical algorithms developed and implemented on high performance supercomputers for the quantum mechanical calculations are directly derived from the first principles of quantum mechanics. The codes developed are primarily used to verify, refine, and predict the energies associated within a given system and given angular momentum state of interest. The Hamiltonian operator used to determine

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25

Katukuri, Vamshi Mohan. "Quantum chemical approach to spin-orbit excitations and magnetic interactions in iridium oxides." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-160735.

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In the recent years, interest in TM oxides with 5d valence electrons has grown immensely due to the realization of novel spin-orbit coupled ground states. In these compounds, e.g., iridates and osmates, the intriguing situation arises where the spin-orbit and electron-electron interactions meet on the same energy scale. This has created a new window of interest in these compounds since the interplay of crystal field effects, local multiplet physics, spin-orbit couplings, and intersite hopping can offer novel types of correlated ground states and excitations. In 5d5 iridates, a spin-orbit entan

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26

Mahler, Andrew. "The One Electron Basis Set: Challenges in Wavefunction and Electron Density Calculations." Thesis, University of North Texas, 2016. https://digital.library.unt.edu/ark:/67531/metadc849642/.

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In the exploration of chemical systems through quantum mechanics, accurate treatment of the electron wavefunction, and the related electron density, is fundamental to extracting information concerning properties of a system. This work examines challenges in achieving accurate chemical information through manipulation of the one-electron basis set.

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27

Short, Hayden B. "Chemically Accurate Calculations of Rate Constants of Spin Trap-Hydroxyl Radical Addition Reactions." Digital Commons @ East Tennessee State University, 2015. https://dc.etsu.edu/honors/252.

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The DMPO type spin trap 5,5-Dimethyl-1-pyrroline N-oxide (DMPO) and the exceptionally similar spin trap 2-ethoxycarbonyl-2-methyl-3,4-dihydro-2H-pyrrole-l-oxide (EMPO) are widely studied in computational and theoretical works. This particular study examines the addition reactions that both these molecules undergo with the carcinogenic hydroxyl radical. This work used a relatively new approximation method, called the correlation consistent composite approach or ccCA, for carrying out quantum mechanical calculations to give the free energies of the products and reactants of the reactions. The fr

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28

Remmert, Sarah M. "Reduced dimensionality quantum dynamics of chemical reactions." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a.

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In this thesis a reduced dimensionality quantum scattering model is applied to the study of polyatomic reactions of type X + CH4 <--> XH + CH3. Two dimensional quantum scattering of the symmetric hydrogen exchange reaction CH3+CH4 <--> CH4+CH3 is performed on an 18-parameter double-Morse analytical function derived from ab initio calculations at the CCSD(T)/cc-pVTZ//MP2/cc-pVTZ level of theory. Spectator mode motion is approximately treated via inclusion of curvilinear or rectilinear projected zero-point energies in the potential surface. The close-coupled equations are solved using R-matrix p

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29

Viger-Gravel, Jasmine. "Characterization of Halogen Bonds with Multinuclear Magnetic Resonance in the Solid-State, X-ray Crystallography, and Quantum Chemical Calculations." Thesis, Université d'Ottawa / University of Ottawa, 2015. http://hdl.handle.net/10393/32851.

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Solid-state nuclear magnetic resonance (SSNMR) has proven to be a useful tool in the characterization of non-covalent interactions such as hydrogen bonding and cation-π interactions. In recent years, the scientific community has manifested a renewed interest towards an important class of non-covalent interaction, halogen bonding (XB), as it has applications in various fields such as crystal engineering and biological processes. This dissertation demonstrates that NMR parameters measured in the solid state are sensitive to changes in electronic structure, which are caused by halogen bonds.

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30

Kumari, Sudesh. "ELECTRON AND ION SPECTROSCOPY OF METAL HYDROCARBON COMPLEXES." UKnowledge, 2014. http://uknowledge.uky.edu/chemistry_etds/30.

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Metal-hydrocarbon complexes were prepared in a laser-vaporization molecular beam source and studied by single-photon zero electron kinetic energy (ZEKE) and mass-analyzed threshold ionization (MATI) spectroscopy. The ionization energies and vibrational frequencies of the metal complexes were measured from the ZEKE and MATI spectra. Metal-ligand bonding and low-lying electronic states of the neutral and ionized complexes were analyzed by combining the spectroscopic measurements with quantum chemical calculations and spectral simulations. In this dissertation, the metal complexes of mesitylene,

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31

Wu, Lu. "STRUCTURES AND ELECTRONIC STATES OF SMALL GROUP 3 METAL CLUSTERS." UKnowledge, 2014. http://uknowledge.uky.edu/chemistry_etds/32.

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Group 3 metal clusters are synthesized by laser vaporization in a pulsed cluster beam source and identified with laser ionization time-of-flight mass spectrometry. The adiabatic ionization energies and vibrational frequencies of these clusters are measured using mass-analyzed threshold ionization (MATI) spectroscopy. Their structures and electronic states are determined by combining the MATI spectra with quantum chemical calculations and spectral simulations. This dissertation focuses on the study of several small molecules, which include LaO2, La2, M2O2, M3O4, M3C2, and La3C2O, where M = Sc,

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32

Vranckx, Stéphane. "Dynamical study of diatomics : applications to astrochemistry, quantum control and quantum computing." Doctoral thesis, Universite Libre de Bruxelles, 2014. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/209261.

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In this work, we theoretically study the properties of diatomic molecular systems, their dynamics, and the control thereof through the use of laser fields. We more specifically study three compounds:<p>1) HeH+, a species of great astrochemical importance which is thought to be the first molecular species to have formed in the universe;<p>2) CO2+, a metastable dication of particular interest in quantum control experiments due to its long-lived lowest vibrational level;<p>3) 41K87Rb, a polar molecule that can be formed at very low temperature and trapped, making it a good candidate for quantum c

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33

Nazé, Cédric. "Relativistic ab initio calculations of isotope shifts." Doctoral thesis, Universite Libre de Bruxelles, 2012. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/209637.

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Quand les effets de la masse finie du noyau et de la distribution de charge spatiale sont pris en compte dans l’Hamiltonien décrivant un système atomique, les isotopes d’un élément, caractérisés par le même nombre de protons mais un nombre différent de neutrons, ont des niveaux d’énergie électronique différents. Le déplacement entre les niveaux d’énergie (pour un même état quantique) de deux isotopes différents est appelé le déplacement isotopique de niveau. De manière générale, on peut distinguer les déplacements isotopiques de champ (field shift) et les déplacements isotopiques de masse (mas

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34

Durbeej, Bo. "Quantum Chemical Studies of Protein-Bound Chromophores, UV-Light Induced DNA Damages, and Lignin Formation." Doctoral thesis, Uppsala University, Quantum Chemistry, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4531.

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<p>Quantum chemical methods have been used to provide a better understanding of the photochemistry of astaxanthin and phytochromobilin; the photoenzymic repair of UV-light induced DNA damages; and the formation of lignin. </p><p>The carotenoid astaxanthin (AXT) is responsible for the colouration of lobster shell. In solution, the electronic absorption spectra of AXT peak in the 470-490 nm region, corresponding to an orange-red colouration. Upon binding to the lobster-shell protein-complex α-crustacyanin, the absorption maximum is shifted to 632 nm, yielding a slate-blue colouration. Herein, th

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35

Panov, Maxim S. "Early Events in Photochemistry of Aryl Azides Used as Photoaffinity Labeling Agents." Bowling Green State University / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1321571677.

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Hewage, Dilrukshi C. "SPECTROSCOPIC CHARACTERIZATION OF LANTHANUM-MEDIATED HYDROCARBON ACTIVATION." UKnowledge, 2015. http://uknowledge.uky.edu/chemistry_etds/54.

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Lanthanum (La)-promoted hydrocarbon activation reactions were carried out in a laser vaporization metal cluster beam source. Reaction products were identified by time-of-flight mass spectrometry, and the approximate ionization thresholds of La-hydrocarbon complexes were located with photoionization efficiency spectroscopy. The accurate ionization energies and vibrational frequencies of the La complexes were measured using mass analyzed threshold ionization (MATI) spectroscopy. Their molecular structures and electronic states were investigated by combing the MATI spectroscopic measurements with

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37

López, José G. "Theoretical studies of the dynamics and spectroscopy of weakly bound systems." The Ohio State University, 2005. http://rave.ohiolink.edu/etdc/view?acc_num=osu1127220592.

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Cao, Wenjin. "SPECTROSCOPY AND FORMATION OF LANTHANUM-HYDROCARBON COMPLEXES." UKnowledge, 2018. https://uknowledge.uky.edu/chemistry_etds/106.

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Lanthanum-mediated bond activation reactions of small hydrocarbon molecules, including alkenes, alkynes, and alkadienes, were carried out in a laser vaporization metal cluster beam source. Time-of-flight mass spectrometry and mass-analyzed threshold ionization (MATI) spectroscopy, in combination with quantum chemical and multi-dimensional Franck-Condon factor calculations, were utilized to identify the reaction products and investigate their geometries, electronic structures, and formation mechanisms. La-hydrocarbon association was only observed in the reaction of La with isoprene. C-H bond ac

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39

Josefsson, Ida. "Ab initio simulations of core level spectra : Towards an atomistic understanding of the dye-sensitized solar cell." Licentiate thesis, Stockholms universitet, Fysikum, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-93098.

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The main focus of this thesis is ab initio modeling of core level spectra with a high-level quantum chemical description both of the chemical interactions and of local atomic multiplet effects. In particular, the combination of calculations and synchrotron-based core-level spectroscopy aims at understanding the local structure of the electronic valence in transition metal complexes, and the details of the solvation mechanisms of electrolyte solutions, systems relevant for the dye-sensitized solar cell. Configurational sampling in solution is included through molecular dynamics simulations. Tra

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40

Dillet, Valérie. "Simulation des effets de solvant dans les calculs quantiques de structure moléculaire." Nancy 1, 1993. http://www.theses.fr/1993NAN10123.

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Le but de cette thèse est d'améliorer la prise en compte des effets de solvant dans les calculs quantiques faisant appel au modèle à cavité. Deux améliorations sont apportées: la première consiste à définir une cavité rendant convenablement compte des caractéristiques géométriques du soluté et la deuxième à introduire une représentation multicentrique de la distribution de charges moléculaires globales. Ce nouveau formalisme est ensuite implanté dans les procédures SCRF (self consistent reaction field), d'une part, et d'optimisation de géométrie, d'autre part. Finalement, dans le cadre des cal

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41

Brinne, Roos Johanna. "Reaction dynamics on highly excited states." Doctoral thesis, Stockholms universitet, Fysikum, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-27122.

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In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. When highly excited states are formed, the dynamics becomes complicated and approximations normally used in chemical reaction studies are no longer applicable.To calculate the potential energy curve for some of these states as a function of internuclear distance, a combination of structure calculations and scattering calculations have to be performed, and the reaction dynamics on the potentia

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42

Schröder, Benjamin. "Theoretical high-resolution spectroscopy for reactive molecules in astrochemistry and combustion processes." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2019. http://hdl.handle.net/21.11130/00-1735-0000-0005-12DA-1.

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Luchini, Coralie. "Complexation d'actinides (III, V et VI) par des ligands polyaminocarboxyliques." Thesis, Université Paris-Saclay (ComUE), 2018. http://www.theses.fr/2018SACLS328/document.

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Le comportement des actinides dans l’environnement (site miniers, sites de stockagedes déchets et sites contaminés) dépend de l’interaction de ces éléments avec des ligandsprésents dans les différents milieux (air, sol, eaux superficielles et souterraines). Lesinteractions des actinides avec des ligands organiques polyfonctionnels peuvent piéger ceséléments ou au contraire favoriser leur migration.Dans ce travail, le comportement d’actinides aux degrés d’oxydation III, V et VI ensolution aqueuse a été étudié en présence de deux ligands polyaminocarboxyliques : l’acidenitrilotriacétique (NTA) e

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Failali, Abdelmounaim. "Molecular modeling of organic phases after plutonium extraction." Electronic Thesis or Diss., Université de Lille (2018-2021), 2021. http://www.theses.fr/2021LILUR002.

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Après son séjour au sein d'un réacteur nucléaire, le combustible contient encore une quantité importante de matières valorisables qu’il est intéressant de récupérer, à savoir le plutonium et l'uranium.La récupération et la purification de ces actinides sont réalisées à l'aide d'un procédé hydrométallurgique appelé PUREX (Plutonium Uranium Recovering by Extraction), basé sur les techniques d'extraction liquide-liquide. Ce procédé nécessite l'utilisation d'une molécule spécifique pour extraire Pu et U, le phosphate de tri-n-butyle TBP. Les N, N-dialkylamides (monoamides) sont considérés comme un

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黃錦旋. "Quantum Chemistry/RRKM Calculation of O(1D)+C2H5F and O(1D)+N2H4 Reactions." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/17465920044103527037.

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碩士<br>國立臺灣師範大學<br>化學系在職進修碩士班<br>93<br>In the present thesis, we used Quantum Chemistry/RRKM calculation to examine the O(1D)+C2H5F and O(1D)+N2H4 reactions in molecular beam collision-free environment. The product branching ratio of various products formed through the insertion mechanisms of these two reactions are presented. In the O(1D)+C2H5F reaction, O(1D) can insert into a C−H bond to form activated 2-fluoroethanol and 1-fluoroethanol. The product branching ratio of activated 2-fluoroethanol decomposition are 58.5, 27.7, 9.6, 2.4, 1.2, 0.4, and 0.3% for the HF, CH2F, OH, H, H2O, H2, and F

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Jian-Yuan, Liang, and 梁家源. "Quantum Chemistry/RRKM Calculation of O(1D)+CH3OH and O(1D)+CH3NHNH2 Reactions." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/02678210800807630581.

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碩士<br>國立臺灣師範大學<br>化學系<br>93<br>Abstract In this present thesis, we used Quantum chemistry / RRKM theory to examine the reactions of O(1D)+CH3OH and O(1D)+CH3NHNH2. Studies of the possible geometries of reactant, intermediates, transition states and various products, allow us to understand reaction mechanisms and paths. furthermore, rate constants and product branching ratios of reaction channels can be derived. In O(1D)+CH3OH reaction, experiments show that excited oxygen atom can insert into C-H and O-H bonds to form diol intermediate trans-CH2OHOH and peroxide intermediate CH3OOH, respective

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Hwang, Jiin-Shyuan, and 黃錦旋. "Quantum Chemistry/RRKM Calculation of O(1D)+C2H5F and O(1D)+N2H4 Reactions." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/20800729530187892506.

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碩士<br>國立臺灣師範大學<br>化學系在職進修碩士學位班<br>93<br>In the present thesis, we used Quantum Chemistry/RRKM calculation to examine the O(1D)+C2H5F and O(1D)+N2H4 reactions in molecular beam collision-free environment. The product branching ratio of various products formed through the insertion mechanisms of these two reactions are presented. In the O(1D)+C2H5F reaction, O(1D) can insert into a CH bond to form activated 2-fluoroethanol and 1-fluoroethanol. The product branching ratio of activated 2-fluoroethanol decomposition are 58.5, 27.7, 9.6, 2.4, 1.2, 0.4, and 0.3% for the HF, CH2F, OH, H, H2O, H2, and

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Zeng, Zhi-Yong, and 曾志踴. "Quantum Chemistry Calculation of Substituent Effect on Intermolecular Interaction of Amide Molecules and Intermolecular Interaction of Polypeptide." Thesis, 2014. http://ndltd.ncl.edu.tw/handle/99897531186244430267.

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碩士<br>國立臺灣大學<br>應用力學研究所<br>103<br>The first part of this research is studying the N-H...O=C type hydrogen bond by substitution alkyl groups on amide molecules. All the quantum chemistry calculations were performed at the wB97XD/aug-cc-pVDZ using the Gaussian 09 program to calculate the intermolecular interaction of formamide dimer, acetamide dimer, propioamide dimer, N-methylformamide dimer, N-methylacetamide dimer, N-methylpropionamide dimer. In addition, PSI4 software was utilized through SAPT method to decompose the intermolecular interaction into four parts, as electrostatic energy; induct

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Shen, Kai-Lun, and 沈凱綸. "Quantum Chemistry Calculation of Substituent Effect、Stack Effect and Hydration Effect of Double Proton Transfer on Amide and Acid Molecules." Thesis, 2016. http://ndltd.ncl.edu.tw/handle/nqn627.

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碩士<br>國立臺灣大學<br>應用力學研究所<br>104<br>We studied the N-H...O=C and O-H...O=C type hydrogen bonds by substituting alkyl groups on amide and acid molecules. All the quantum chemistry calculations were performed at Gaussian 09 software to optimize individual keto or enol structures and search the transition state of proton transfer reaction. Meanwhile,we use the IRC(Intrinsic reaction coordinate) method to plot the reaction path in order to obtain the energy barrier. In addition, the PSI4 software was utilized through the SAPT method to decompose the intermolecular interaction into several physically

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Leu, Shyn-Yi, and 呂世伊. "Quantum Chemistry Calculations for Molecular Ground State Energy and Chemical Reactions." Thesis, 1994. http://ndltd.ncl.edu.tw/handle/83041225861563722937.

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博士<br>國立臺灣大學<br>化學學系<br>82<br>The thesis contains two topics, in the first part, a new calculational strategy was developed for molecular electronic system; and UMP4/6-31+G*//UHF/6-31+G* level calculations for reductive cleavage reactions were performed in the second part. For the calculations of electronic systems, in addition to the common-used ab-initio method, a new method, named Quantum Monte Carlo, using random-walks can also yield the exact solution of Schrodinger equation. Two funda

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