Calculations ab initio of the Potential Surfaces and Geometry of Nonrigid Molecules III. The Nonrigid Complex Molecule NaBH4 Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1978, Volume: 19, Number: 2, Pages: 179-185 Pages count : 7 DOI: 10.1007/BF00746949 | ||||||
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Abstract:
Regions of the potential surface close to the three most interesting configurations of the NaBH 4 molecule have been calculated within the framework of the nonempirical Hartree-Fock-Roothaaa method. The calculated energetic, geometric, and force characteristics and the electron density distributions of the LiBH 4 and NaBH 4 molecules have been compared. The calculations have shown that on going from LiBH 4 to the more ionic NaBH4 molecule, the polarization of the BIt[ ion and the barriers in the path of the migration of the cation relative to the anion decrease.
Cite:
Boldyrev A.I.
, Charkin O.P.
, Rambidi N.G.
, Avdeev V.I.
Calculations ab initio of the Potential Surfaces and Geometry of Nonrigid Molecules III. The Nonrigid Complex Molecule NaBH4
Journal of Structural Chemistry. 1978. V.19. N2. P.179-185. DOI: 10.1007/BF00746949 WOS Scopus РИНЦ
Calculations ab initio of the Potential Surfaces and Geometry of Nonrigid Molecules III. The Nonrigid Complex Molecule NaBH4
Journal of Structural Chemistry. 1978. V.19. N2. P.179-185. DOI: 10.1007/BF00746949 WOS Scopus РИНЦ
Original:
Болдырев А.И.
, Чаркин О.П.
, Рамбиди Н.Г.
, Авдеев В.И.
Ab initio расчеты потенциальных поверхностей и геометрии нежестких молекул. III. Нежесткая комплексная молекула NaBH4
Журнал структурной химии. 1978. Т.19. №2. С.203-210. РИНЦ
Ab initio расчеты потенциальных поверхностей и геометрии нежестких молекул. III. Нежесткая комплексная молекула NaBH4
Журнал структурной химии. 1978. Т.19. №2. С.203-210. РИНЦ
Dates:
Submitted: | Dec 27, 1976 |
Published print: | Mar 1, 1978 |
Identifiers:
Web of science | WOS:A1978GA24200001 |
Scopus | 2-s2.0-34250284159 |
Elibrary | 31408378 |
OpenAlex | W2089994874 |