Transferability of the Electronic Structures of Fragments and Mutual Influence of Atoms in Isovalently Substituted and Variable-Valence Series of Linear Inorganic Molecules from the Results of ab initio Calculations Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 1976, Volume: 17, Number: 5, Pages: 669-677 Pages count : 9 DOI: 10.1007/bf00746001 | ||
| Tags | Physical Chemistry; Inorganic Chemistry; Mutual Influence; Inorganic Molecule | ||
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Abstract:
Calculations ab initio have been carried out for several diatomic (Bell, BeF, BeC1, CO, SiO) and triatomic linear (Bell2, BeHF, BeF2, BeHC1, BeFC1, BeC12, CO2, COS, SiO2) molecules forming isovalently substituted and variable-valence series. The problems of the transferability of the electronic structures of fragments and the mutual influence of the atoms in these series have been studied by means of graphical maps of the electron density distribution and an analysis of
the populations.
Cite:
Charkin O.P.
, Ryabov M.A.
, Molodkin A.K.
, Zaitsev B.E.
, Avdeev V.I.
Transferability of the Electronic Structures of Fragments and Mutual Influence of Atoms in Isovalently Substituted and Variable-Valence Series of Linear Inorganic Molecules from the Results of ab initio Calculations
Journal of Structural Chemistry. 1976. V.17. N5. P.669-677. DOI: 10.1007/bf00746001 Scopus РИНЦ OpenAlex
Transferability of the Electronic Structures of Fragments and Mutual Influence of Atoms in Isovalently Substituted and Variable-Valence Series of Linear Inorganic Molecules from the Results of ab initio Calculations
Journal of Structural Chemistry. 1976. V.17. N5. P.669-677. DOI: 10.1007/bf00746001 Scopus РИНЦ OpenAlex
Original:
Чаркин О.П.
, Рябов М.А.
, Молодкин А.К.
, Зайцев Б.Е.
, Авдеев В.И.
О переносимости электронных структур фрагментов и взаимном влиянии атомов в изовалентно-замещенных и переменно-валентных рядах линейных неорганических молекул по данным расчетов ab initio
Журнал структурной химии. 1976. Т.17. №5. С.775-785. РИНЦ ANCAN
О переносимости электронных структур фрагментов и взаимном влиянии атомов в изовалентно-замещенных и переменно-валентных рядах линейных неорганических молекул по данным расчетов ab initio
Журнал структурной химии. 1976. Т.17. №5. С.775-785. РИНЦ ANCAN
Dates:
| Submitted: | Mar 3, 1976 |
| Published print: | Sep 1, 1976 |
Identifiers:
| Scopus: | 2-s2.0-34250297478 |
| Elibrary: | 47160740 |
| OpenAlex: | W2326014494 |
Citing:
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