Ab initio Calculation of Potential Energy Surface and Geometric Structure of the LiBH4 Non-Rigid Complex Molecule Full article
Journal |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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Output data | Year: 1976, Volume: 44, Number: 1, Pages: 20-24 Pages count : 5 DOI: 10.1016/0009-2614(76)80400-9 | ||||||
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Abstract:
Ab initio calculations are made for the important areas of the potential energy surface of the LiBH4 complex molecule. It is shown that the barriers on the pathway of Li+ migration relative to the BH−4 are relatively small. A non-rigid nature of the structure of this molecule is discussed together with the polarization of the electron density and geometric structure of a BH−4 anion in the course of Li+ movement.
Cite:
Boldyrev A.I.
, Charkin O.P.
, Rambidi N.G.
, Avdeev V.I.
Ab initio Calculation of Potential Energy Surface and Geometric Structure of the LiBH4 Non-Rigid Complex Molecule
Chemical Physics Letters. 1976. V.44. N1. P.20-24. DOI: 10.1016/0009-2614(76)80400-9 WOS Scopus РИНЦ
Ab initio Calculation of Potential Energy Surface and Geometric Structure of the LiBH4 Non-Rigid Complex Molecule
Chemical Physics Letters. 1976. V.44. N1. P.20-24. DOI: 10.1016/0009-2614(76)80400-9 WOS Scopus РИНЦ
Dates:
Submitted: | May 13, 1976 |
Published print: | Nov 15, 1976 |
Published online: | Nov 20, 2001 |
Identifiers:
Web of science | WOS:A1976CM61200006 |
Scopus | 2-s2.0-24444437071 |
Elibrary | 31145543 |
Chemical Abstracts | 1977:79057 |
Chemical Abstracts (print) | 86:79057 |
OpenAlex | W1966013345 |