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Different Formulations of Restricted Hartree-Fock Method for Transition-Metal Atoms Научная публикация

Журнал Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779
Вых. Данные Год: 1992, Том: 33, Номер: 6, Страницы: 786-794 Страниц : 9 DOI: 10.1007/BF00745598
Ключевые слова Versus Atom; Open Shell; Multiple Term; Identical Symmetry; Interelectron Interaction
Авторы Plakhutin B.N. 1 , Trofimov A.B. 2
Организации
1 Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk
2 Chemistry Department, Irkutsk State University

Реферат: An analysis has been made of the basic difficulties arising in the calculation of systems with degenerate open shells by the restricted Hartree-Fock method [1-4]. The analysis has been performed in the example of transition-metal atoms and ions, for which(in contrast to molecules) two different formulations of the theory are applicable: the general formulation, i.e., the unified coupling operator (UCO) method [1-4]; and a special method, the Roothaan-Kartree-Fock atomic theory [5]. In the special formulation, the difficulties under consideration do not exist. In the present work, ab initio calculations were performed for a number of transition metal atoms and ions by the method of [5] for comparison with analogous data [9-11] obtained within the framework of the UCO theory and with the atomic data of Clementi and Roetti [12] for multiple (binary) terms.
Библиографическая ссылка: Plakhutin B.N. , Trofimov A.B.
Different Formulations of Restricted Hartree-Fock Method for Transition-Metal Atoms
Journal of Structural Chemistry. 1992. V.33. N6. P.786-794. DOI: 10.1007/BF00745598 WOS Scopus РИНЦ OpenAlex
Оригинальная: Плахутин Б.Н. , Трофимов А.Б.
О различных формулировках ограниченного метода Хартри-Фока для атомов переходных металлов
Журнал структурной химии. 1992. Т.33. №6. С.21-30. РИНЦ CAPlusCA
Даты:
Поступила в редакцию: 3 мар. 1992 г.
Опубликована в печати: 1 нояб. 1993 г.
Идентификаторы БД:
Web of science: WOS:A1992LQ13100004
Scopus: 2-s2.0-34250074127
РИНЦ: 31433401
OpenAlex: W2069623210
Цитирование в БД: Пока нет цитирований
Альметрики: