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Ab initio MB RSPT calculations of barriers of non-rigid rearrangements of complex hydrides LiBH4and Li2BeH4

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
106
Issue
5
Identifiers
DOI: 10.1016/0009-2614(84)85339-7

Abstract

Abstract The relative stability of different configurations of the complex hydrides LiBH4 and Li2BeH4 is investigated within the complete fourth-order many-body Rayleigh-Schrödinger perturbation theory (MB RSPT). ln the LiBH4 case, correlation effects bring about only minor changes. However for Li2BeH4 the correlation energy is very important and changes even the order of the relative stability of configurations.

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