Ab initio Calculations of the Potential Surfaces and Geometry of Nonrigid Molecules I. The Complex Molecule LiBH4 Научная публикация
Журнал |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Вых. Данные | Год: 1977, Том: 18, Номер: 1, Страницы: 13-22 Страниц : 10 DOI: 10.1007/BF00745421 | ||||||
Ключевые слова | Physical Chemistry; Inorganic Chemistry; Potential Surface; Complex Molecule; LiBH4 | ||||||
Авторы |
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Организации |
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Реферат:
Calculations have been carried out within the framework of the Hartree- Fock-Roothaan method for the most important regions of the potential surface of the complex molecule LiBH~. Two bases of Cartesian Gaussian-type functions were used, one of which is similar in quality to Clementi's two-exponent basis and ~s expanded with the inclusion of the 3d AO of the t3 atom and the 2p AO of the H atom. It has been found that LiBH 4 is a typical
nonrigid molecule, for which classical ideas of a static geometric configuration are insufficiently correct. The barriers separating the positions of the Li + cation above a face and above an edge of the BHt- anion are low (~0.13). and it is to be expected that even at moderately high temperatures the cation will rotate in quasi-free fashion (or vibrate with large amplitudes) around the anion. The electron density and nuclear configuration of the BH 4-anion indicate appreciable polarization- it is energetically favorable for the B and H atoms to move relative to their positions in the regular tetrahedron in phase with the motion of the outer-sphere cation. The polarization of the electron density is localized in the "bonding" region of the LiBH4 molecule, adjoining the Li + cation, and has little influence on the "nonbonding" region including the B-H bonds with the "terminal" H atoms.
Библиографическая ссылка:
Boldyrev A.I.
, Charkin O.P.
, Rambidi N.G.
, Avdeev V.I.
Ab initio Calculations of the Potential Surfaces and Geometry of Nonrigid Molecules I. The Complex Molecule LiBH4
Journal of Structural Chemistry. 1977. V.18. N1. P.13-22. DOI: 10.1007/BF00745421 WOS Scopus РИНЦ
Ab initio Calculations of the Potential Surfaces and Geometry of Nonrigid Molecules I. The Complex Molecule LiBH4
Journal of Structural Chemistry. 1977. V.18. N1. P.13-22. DOI: 10.1007/BF00745421 WOS Scopus РИНЦ
Оригинальная:
Болдырев А.И.
, Чаркин О.П.
, Рамбиди Н.Г.
, Авдеев В.И.
Ab initio расчеты потенциальных поверхностей и геометрии нежестких молекул. 1. Комплексная молекула LiBH4
Журнал структурной химии. 1977. Т.18. №1. С.16-28. РИНЦ
Ab initio расчеты потенциальных поверхностей и геометрии нежестких молекул. 1. Комплексная молекула LiBH4
Журнал структурной химии. 1977. Т.18. №1. С.16-28. РИНЦ
Даты:
Поступила в редакцию: | 26 апр. 1976 г. |
Опубликована в печати: | 1 янв. 1977 г. |
Идентификаторы БД:
Web of science | WOS:A1977DW53200003 |
Scopus | 2-s2.0-34250284344 |
РИНЦ | 28770220 |
OpenAlex | W2020348777 |