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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
Вых. Данные Год: 1992, Том: 41, Номер: 2, Страницы: 311-325 Страниц : 15 DOI: 10.1002/qua.560410207
Ключевые слова SHELL
Авторы Plakhutin B.N. 1 , Zhidomirov G.M. 1 , Arbuznikov A.V. 2
Организации
1 Institute of Catalysis, Novosibirsk, 630090, USSR
2 Department of Natural Sciences, State University, Novosibirsk, 630090, USSR

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 CAPlusCA OpenAlex
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
Chemical Abstracts: 1992:67719
Chemical Abstracts (print): 116:67719
OpenAlex: W2155409141
Цитирование в БД:
БД Цитирований
Web of science 25
Scopus 26
РИНЦ 25
OpenAlex 21
Альметрики: