Vector Coupling Coefficients for Calculations of Transition-Metal Atoms and Ions by the SCF Coupling Operator Method Научная публикация
| Журнал |
International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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| Вых. Данные | Год: 1992, Том: 41, Номер: 2, Страницы: 311-325 Страниц : 15 DOI: 10.1002/qua.560410207 | ||||
| Ключевые слова | SHELL | ||||
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Реферат:
We derived the necessary conditions to which the vector coupling coefficients (VCC) a mn(u) and b mn(u) describing atomic L,S‐multiplets of the configurations dN (1 ≤ N ≤ 9), should satisfy. Special attention is paid to the states of non‐Roothaan type for which VCC depend on the choice of degenerate d‐orbitals basis set determined within the accuracy up to an orthogonal transformation u. It is shown that for such states the direct sum of matrices ‖a mn(u)‖ and ‖b mn(u)‖ must be the non‐symmetric matrix. Obtained VCC were used for the ab initio calculations (basis set (14s9p5d)/[8s4p2d] from [15]) on first‐row transition atoms (from Sc to Cu) to compare to similar calculations [16], in which the Peterson's VCC have been used, and with calculations [15] carried out by the atomic SCF program [4] as well. Copyright © 1992 John Wiley & Sons, Inc.
Библиографическая ссылка:
Plakhutin B.N.
, Zhidomirov G.M.
, Arbuznikov A.V.
Vector Coupling Coefficients for Calculations of Transition-Metal Atoms and Ions by the SCF Coupling Operator Method
International Journal of Quantum Chemistry. 1992. V.41. N2. P.311-325. DOI: 10.1002/qua.560410207 WOS Scopus РИНЦ OpenAlex CAPlusCA
Vector Coupling Coefficients for Calculations of Transition-Metal Atoms and Ions by the SCF Coupling Operator Method
International Journal of Quantum Chemistry. 1992. V.41. N2. P.311-325. DOI: 10.1002/qua.560410207 WOS Scopus РИНЦ OpenAlex CAPlusCA
Даты:
| Поступила в редакцию: | 10 апр. 1990 г. |
| Принята к публикации: | 19 февр. 1991 г. |
| Опубликована в печати: | 20 янв. 1992 г. |
| Опубликована online: | 19 окт. 2004 г. |
Идентификаторы БД:
| ≡ Web of science: | WOS:A1992GT07800006 |
| ≡ Scopus: | 2-s2.0-84987101671 |
| ≡ РИНЦ: | 28473448 |
| ≡ OpenAlex: | W2155409141 |
| ≡ Chemical Abstracts: | 1992:67719 |
| ≡ Chemical Abstracts (print): | 116:67719 |