Specification of the Boundary Conditions in the Xα-Scattered Wave Method ArticleGenre_short.SHORT_COMMUNICATION
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1979, Volume: 20, Number: 5, Pages: 818-820 Pages count : 3 DOI: 10.1007/BF00746794 | ||
Tags | Boundary Condition; Physical Chemistry; Inorganic Chemistry; Wave Method | ||
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Affiliations |
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Abstract:
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.
Cite:
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
Original:
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
Dates:
Submitted: | Jul 2, 1979 |
Published print: | Sep 1, 1979 |
Identifiers:
Web of science | WOS:A1979JY12800036 |
Scopus | 2-s2.0-34250264376 |
Elibrary | 31350269 |
OpenAlex | W2067092601 |