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Ab initio MB RSPT calculations of barriers of non-rigid rearrangements of complex hydrides LiBH4 and Li2BeH4

✍ Scribed by Vladimír Kellö; Miroslav Urban; Alexander I. Boldyrev

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 392 KB
Volume: 106
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85339-7

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✦ Synopsis

The relative stability of different contiiurations of the complex hydrides LiBH_, and Li2BeH4 is investigated within the complete fourtharder many-body Rayleigh-Schr8dinger perturbation theory (hlB RSPT). ln the LiBH4 case, correlation effects bring about only minor changes. However for LizBeH a the correlation energy is very importvlt and chances even the order of the relative stability of contiiurations.

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