Coupling Coefficients "Symmetry Dilemma" in the Restricted Open-Shell Hartree-Fock Method Научная публикация
| Журнал |
Journal of Mathematical Chemistry
ISSN: 0259-9791 , E-ISSN: 1572-8897 |
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| Вых. Данные | Год: 1997, Том: 22, Номер: 2-4, Страницы: 203-233 Страниц : 31 DOI: 10.1023/A:1019184100245 | ||
| Ключевые слова | Euler Equation Symmetry Restriction Virtual Orbital Icosahedral Symmetry Degenerate Orbital | ||
| Авторы |
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| Организации |
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Информация о финансировании (3)
| 1 | Российский фонд фундаментальных исследований | 96-03-01167 |
| 2 | Российский фонд фундаментальных исследований | 96-03-34035 |
| 3 | Российский фонд фундаментальных исследований | 93-03-04825 |
Реферат:
Two opposite conclusions are known on the symmetry of the vector coupling coefficients (VCCs), amn and bmn, in the restricted open-shell Hartree-Fock (ROHF) method. The first one states that the VCCs are symmetric for all spectroscopic terms, i.e., amn = anm and bmn = bnm. An opposing statement is that the "non-Roothaan" terms, arising from the degenerate open-shell electronic configuration γN, can be characterized by non-symmetric VCCs matrices only: ‖amn‖ ≠ ‖anm,‖ ‖bmn‖ ≠ ‖bnm‖. This article presents a detailed analysis of the VCCs symmetry problem. A general approach to the VCCs determination has been developed leading to non‐symmetric VCCs for γN systems with γ ≥ 3. The main purpose of this work is to eliminate the contradiction arising in the ROHF theory when the latter is applied to highly symmetric open‐shell molecules and atoms.
Библиографическая ссылка:
Plakhutin B.N.
Coupling Coefficients "Symmetry Dilemma" in the Restricted Open-Shell Hartree-Fock Method
Journal of Mathematical Chemistry. 1997. V.22. N2-4. P.203-233. DOI: 10.1023/A:1019184100245 WOS Scopus РИНЦ CAPlusCA OpenAlex
Coupling Coefficients "Symmetry Dilemma" in the Restricted Open-Shell Hartree-Fock Method
Journal of Mathematical Chemistry. 1997. V.22. N2-4. P.203-233. DOI: 10.1023/A:1019184100245 WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
| Поступила в редакцию: | 1 апр. 1997 г. |
| Принята к публикации: | 21 окт. 1997 г. |
| Опубликована в печати: | 1 дек. 1997 г. |
Идентификаторы БД:
| Web of science: | WOS:000072558900007 |
| Scopus: | 2-s2.0-0039415155 |
| РИНЦ: | 13272099 |
| Chemical Abstracts: | 1998:223650 |
| Chemical Abstracts (print): | 128:313066 |
| OpenAlex: | W143978712 |