Relevant bibliographies by topics / Breit-Pauli Hamiltonian

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Academic literature on the topic 'Breit-Pauli Hamiltonian'

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Published: 4 June 2021
Last updated: 16 February 2022

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Journal articles on the topic "Breit-Pauli Hamiltonian"

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Duan, Jun-Xin, Yun Zhou, Zhi-Zhong Xie, Tao-Lei Sun, and Jun Cao. "Incorporating spin–orbit effects into surface hopping dynamics using the diagonal representation: a linear-response time-dependent density functional theory implementation with applications to 2-thiouracil." Physical Chemistry Chemical Physics 20, no. 22 (2018): 15445–54. http://dx.doi.org/10.1039/c8cp01852a.

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Baretty, Reinaldo, and Carmelo Garcia. "Modified breit-pauli hamiltonian suitable for variational calculations." International Journal of Quantum Chemistry 34, S22 (March 12, 1988): 425–30. http://dx.doi.org/10.1002/qua.560340845.

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Singh, Jagjit, Sunny Aggarwal, A. K. Singh, and Man Mohan. "Breit–Pauli atomic structure calculations for sulphur-like titanium." Canadian Journal of Physics 90, no. 9 (September 2012): 833–47. http://dx.doi.org/10.1139/p2012-074.

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Configuration interaction calculation has been performed for excitation energies, oscillator strengths, and transition probabilities of 114 fine-structure levels of sulphur-like titanium. The relativistic effects are included in Breit–Pauli approximation by adding mass-correction, Darwin, and spin–orbit interaction terms to the nonrelativistic Hamiltonian. We have adjusted the diagonal elements of Hamiltonian matrices (fine-tuning) before the calculation of oscillator strength and transition probabilities for the electric dipole allowed transitions. Our calculated data are in close agreement with data listed in National Institute of Standards and Technology and other available results. Correct identification of some of the levels become very difficult because of strong mixing among several fine-structure levels. We predict new energy levels, oscillator strength, and transition probability data, where no other theoretical or experimental results are available, which will form the basis for future experimental work.
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Farazdel, Abbas, William M. Westgate, Alfredo M. Simas, Robin P. Sagar, and Vedene H. Smith. "Validity of the mass-velocity term in the Breit-Pauli hamiltonian." International Journal of Quantum Chemistry 28, S19 (June 19, 2009): 61–68. http://dx.doi.org/10.1002/qua.560280808.

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Karaçoban, Betül, and Leyla Özdemir. "Transition Energies of Ytterbium (Z=70)." Zeitschrift für Naturforschung A 66, no. 8-9 (September 1, 2011): 543–51. http://dx.doi.org/10.5560/zna.2011-0003.

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Abstract Transition energies of neutral ytterbium (Yb I, Z = 70, belonging to the lanthanide series), including ionization potential, excitation energies, and electron affinity are calculated by the multiconfiguration Hartree-Fock (MCHF) method within the framework of the Breit-Pauli Hamiltonian and the relativistic Hartree-Fock (HFR) method. Ionization potential and excitation energies of Yb II and Yb III are also reported. The obtained results have been compared with other works.
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Hibbert, Alan, Robert Glass, and Charlotte Froese Fischer. "A general program for computing angular integrals of the Breit-Pauli Hamiltonian." Computer Physics Communications 64, no. 3 (June 1991): 455–72. http://dx.doi.org/10.1016/0010-4655(91)90138-b.

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Özdemir, Leyla, Selda Kabakçı, and İlker Armağan. "Forbidden Transitions in the Ground State Configuration of Doubly Ionized Argon." Journal of Atomic and Molecular Physics 2014 (February 9, 2014): 1–5. http://dx.doi.org/10.1155/2014/798398.

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We have calculated forbidden transitions (M1 and E2) between fine structure levels in the ground state configuration 3s23p4 of doubly ionized argon (Ar III) using the multiconfiguration Hartree-Fock approach within the framework of the Breit-Pauli Hamiltonian. The data for the analysis of forbidden lines in the spectrum is important for the study of the plasma in astrophysical objects and fusion devices. The results obtained from this work have been compared with other results available in the literature.
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Özdemir, Leyla, and Sadiye Tuna. "An Investigation on the Fine Structure Levels in the Ground State Configuration for the Antimony Anion." Zeitschrift für Naturforschung A 69, no. 8-9 (September 1, 2014): 397–402. http://dx.doi.org/10.5560/zna.2014-0025.

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We have investigated the correlation, relativistic, and isotope shift effects on the fine structure levels in the ground state configuration for the antimony anion ( Sb-). Energies and radiative transition probabilities (for magnetic dipole, M1, and electric quadrupole, E2) have been obtained using the multiconfiguration Hartree-Fock method within the framework of the Breit-Pauli Hamiltonian. Therefore, the most important configuration interaction and relativistic effects have been included. Comparisons with other available works are presented. For some M1 and E2 lines the considered transition probabilities are reported for the first time
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Karaçoban, Betül, and Leyla Özdemir. "Energy Levels and the Landé -Factors for Singly Ionized Lanthanum." Journal of Atomic and Molecular Physics 2013 (June 5, 2013): 1–12. http://dx.doi.org/10.1155/2013/674242.

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We have calculated the energies and the Landé -factors for 5d2, 5d6s, 6s2, 4f6p, 5d7s, 5d6d, 4f2, 6p2, 6s6d, 6s7s, 4f6s, 4f5d, 5d6p, 6s6p, 4f7s, 4f6d, 5d7p, and 6s7p excited levels of singly ionized lanthanum (La II). These calculations have been carried out by using the multiconfiguration Hartree-Fock method within the framework of the Breit-Pauli Hamiltonian (MCHF+BP) and the relativistic Hartree-Fock (HFR) method. The obtained results have been compared with other works available in the literature. A discussion of these calculations for La II in this study has also been in view of the MCHF+BP and HFR methods.
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Zatsarinny, Oleg, and Charlotte Froese Fischer. "A general program for computing angular integrals of the Breit–Pauli Hamiltonian with non-orthogonal orbitals." Computer Physics Communications 124, no. 2-3 (February 2000): 247–89. http://dx.doi.org/10.1016/s0010-4655(99)00441-5.

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Dissertations / Theses on the topic "Breit-Pauli Hamiltonian"

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Manninen, P. (Pekka). "Breit-Pauli Hamiltonian and Molecular Magnetic Resonance Properties." Doctoral thesis, University of Oulu, 2004. http://urn.fi/urn:isbn:9514274318.

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Abstract In this thesis, the theory of static magnetic resonance spectral parameters of nuclear magnetic resonance (NMR) and electron spin resonance (ESR) spectroscopy is investigated in terms of the molecular Breit-Pauli Hamiltonian, which is obtained from the relativistic Dirac equation via the Foldy-Wouthuysen transformation. A leading-order perturbational relativistic theory of NMR nuclear shielding and spin-spin coupling tensors, and ESR electronic g-tensor, is presented. In addition, the possibility of external magnetic-field dependency of NMR parameters is discussed. Various first-principles methods of electronic structure theory and the role of one-electron basis sets and their performance in magnetic resonance properties in terms of their completeness profiles are discussed. The presented leading-order perturbational relativistic theories of NMR nuclear shielding tensors and ESR electronic g-tensors, as well as the theory of the magnetic-field dependent NMR shielding and quadrupole coupling are evaluated using first-principles wave function and density-functional theories.
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Frecus, Bogdan. "Theoretical studies of EPR parameters of spin-labels incomplex environments." Doctoral thesis, KTH, Teoretisk kemi och biologi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-119515.

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This thesis encloses quantum chemical calculations performed in the framework of density functional response theory for evaluating electron paramagnetic resonance (EPR) spin Hamiltonian parameters of various spin-labels in different environments. These parameters are the well known electronic g-tensor and the nitrogen hyperfine coupling constants, which are extensively explored in this work for various systems. A special attention was devoted to the relationships that form between the structural and spectroscopic properties that can be accounted for as an environmental inuence. Such environmental effects were addressed either within a fully quantum mechanical formalism, involving simplified model structures that still capture the physical properties of the extended system, or by employing a quantum mechanics/molecular mechanics (QM/MM) approach. The latter implies that the nitroxide spin label is treated quantum mechanically, while the environment is treated in a classical discrete manner, with appropriate force fields employed for its description. The state-of- the art techniques employed in this work allow for an optimum accounting of the environmental effects that play an important role for the behaviour of EPR properties of nitroxides spin labels. One achievement presented in this thesis includes the first theoretical con_rmation of an empirical assumption that is usually made for inter-molecular distance measurement experiments in deoxyribonucleic acid (DNA), involving pulsed electron-electron double resonance (PELDOR) and site-directed spin labeling (SDSL) techniques. This refers to the fact that the EPR parameters of the spin-labels are not affected by their interaction with the nucleobases from which DNA is constituted. Another important result presented deals with the inuence of a supramolecular complex on the EPR properties of an encapsulated nitroxide spin-label. The enclusion complex affects the hydrogen bonding topology that forms around the R2NO moiety of the nitroxide. This, on the other hand has a major impact on its structure which further on governs the magnitude of the spectroscopic properties. The projects and results presented in this thesis offer an example of successful usage of modern quantum chemistry techniques for the investigation of EPR parameters of spin-labels in complex systems.

QC 20130318

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Schlesser, Sophie. "Spectroscopie X d'ions très chargés et niveaux d'énergie de l'hydrogène pionique." Phd thesis, Université Pierre et Marie Curie - Paris VI, 2009. http://tel.archives-ouvertes.fr/tel-00507827.

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Nous abordons trois sujets concernant la physique des atomes. Le premier sujet présente une nouvelle méthode d'analyse de spectres X des ions d'argon, de soufre et de chlore très chargés (2 à 4 électrons), dans le cadre d'une expérience située à l'Institut Paul Scherrer utilisant un spectromètre à cristal courbe. Elle s'appuie sur la reproduction de l'expérience à l'aide d'une simulation basée sur le tracé de rayons, ce qui permet de reproduire le lien entre spectres et énergies de transitions. Nous expliquons comment l'agencement géométrique des rayons X réfléchis par le cristal donne lieu au raies de transitions détectées. Nous présentons les caractéristiques du spectromètre. Nous expliquons la méthode d'analyse ; nous démontrons que la prise en compte de la répartition d'intensité de la source est essentielle et nous établissons la liste des paramètres critiques entrant en jeu. Enfin, nous établissons la liste des résultats et les comparons aux autres valeurs expérimentales et aux valeurs théoriques. Le second sujet présente la mise en place sur une source à plasma située à Jussieu au Laboratoire Kastler Brossel d'un spectromètre à deux cristaux plans dans le but d'obtenir des valeurs absolues pour les transitions ayant lieu dans des ions très chargés. Nous expliquons le principe fondamental, nous abordons la question de l'analyse des données, nous détaillons ensuite les caractéristiques techniques en présentant les étapes de l'élaboration de ce spectromètre et enfin nous présentons les premiers résultats. Le dernier sujet porte sur les calculs de QED des niveaux d'énergies de l'hydrogène pionique, qui est un atome exotique constitué d'un proton et d'un pion. Le pion est de masse et de taille comparable à celle du proton, et de spin nul. C'est également un hadron, c'est-à-dire une particule capable d'interagir avec le proton via l'interaction forte. Nous expliquons comment la détermination théorique de la contribution électromagnétique aux niveaux d'énergies, associée aux résultats expérimentaux obtenus à l'institut Paul Scherrer permet de déduire les valeurs des longueurs de diffusions hadroniques, pour lesquelles les prévisions théoriques issues de différents points de vues sont en désaccord. Nous présentons ensuite les calculs où les particularités du système entrent en jeu et enfin nous illustrons l'influence de nos résultats sur les valeurs des longueurs de diffusions.
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Book chapters on the topic "Breit-Pauli Hamiltonian"

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Dyall, Kenneth G., and Knut Faegri. "Perturbation Methods." In Introduction to Relativistic Quantum Chemistry. Oxford University Press, 2007. http://dx.doi.org/10.1093/oso/9780195140866.003.0024.

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Perturbation theory has been one of the most frequently used and most powerful tools of quantum mechanics. The very foundations of relativistic quantum theory—quantum electrodynamics—are perturbative in nature. Many-body perturbation theory has been used for electron correlation treatments since the early days of quantum chemistry, and in more recent times multireference perturbation theories have been developed to provide quantitative or semiquantitative information in very complex systems. In the beginnings of relativistic quantum mechanics, perturbation methods based on an expansion in powers of the fine structure constant, α = 1/c, were used extensively to obtain operators that would provide a connection with nonrelativistic quantum mechanics and permit some evaluation of relativistic corrections, in days well before the advent of the computer. This seems a reasonable approach, considering the small size of the fine structure constant—and for light elements it has been found to work remarkably well. Relativity is a small perturbation for a good portion of the periodic table. Perturbation expansions have their limitations, however, and as well as successes, there have been failures due to the highly singular or unbounded nature of the operators in the perturbation expansions. Therefore, in recent times other perturbation approaches have been developed to provide alternatives to the standard Breit–Pauli approach. This chapter is devoted to the development of perturbation expansions in powers of 1/c from the Dirac equation. In the previous chapter, the Pauli Hamiltonian was developed using the Foldy–Wouthuysen transformation. While this is an elegant method, it is probably simpler to make the derivation from the elimination of the small component with expansion of the denominator, and it is this approach that we use here. Another convenient approach is to make use of the modified Dirac equation in the limit of equality of the large and pseudo-large components. This approach enables us to draw on results from the modified Dirac approach in developing the two-electron terms of the Breit–Pauli Hamiltonian. We then demonstrate how the use of perturbation theory for relativistic corrections requires that multiple perturbation theory be employed for correlation effects and for properties.
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