Specification of the Boundary Conditions in the Xα-Scattered Wave Method Краткое сообщение
Журнал |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Вых. Данные | Год: 1979, Том: 20, Номер: 5, Страницы: 818-820 Страниц : 3 DOI: 10.1007/BF00746794 | ||
Ключевые слова | Boundary Condition; Physical Chemistry; Inorganic Chemistry; Wave Method | ||
Авторы |
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Организации |
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Реферат:
The study of the electronic structure of solids in the cluster approximation by the self-consistent field-
Xa-scattered wave (SCF-Xa-SW) method [1] requires that correct account be taken of the influence of atoms not included in the cluster. In the case of ionic crystals, the boundary conditions are usually taken into account by introducing Watson's charged sphere [1-3], and in the case of covalent crystals, the broken bonds are usually saturated by hydrogen atoms [4]. In the present work, effective methods are proposed for giving the
boundary conditions for ionic and covalent crystals, free from the unsatisfactory features of the methods mentioned above.
Библиографическая ссылка:
Ruzankin S.F.
, Avdeev V.I.
Specification of the Boundary Conditions in the Xα-Scattered Wave Method
Journal of Structural Chemistry. 1979. V.20. N5. P.818-820. DOI: 10.1007/BF00746794 WOS Scopus РИНЦ
Specification of the Boundary Conditions in the Xα-Scattered Wave Method
Journal of Structural Chemistry. 1979. V.20. N5. P.818-820. DOI: 10.1007/BF00746794 WOS Scopus РИНЦ
Оригинальная:
Рузанкин С.Ф.
, Авдеев В.И.
Задание граничных условий в методе Xα-PB
Журнал структурной химии. 1979. Т.20. №5. С.951-952. РИНЦ
Задание граничных условий в методе Xα-PB
Журнал структурной химии. 1979. Т.20. №5. С.951-952. РИНЦ
Даты:
Поступила в редакцию: | 2 июл. 1979 г. |
Опубликована в печати: | 1 сент. 1979 г. |
Идентификаторы БД:
Web of science | WOS:A1979JY12800036 |
Scopus | 2-s2.0-34250264376 |
РИНЦ | 31350269 |
OpenAlex | W2067092601 |