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Electron correlation and relative energetic characteristics of complex hydrides of light elements. I. Beryllohydrides
Author(s) -
Cimiraglia R.,
Persico M.,
Tomasi J.,
Charkin O. P.
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050310
Subject(s) - electronic correlation , electron , atomic physics , chemistry , physics , nuclear physics
The effect of correlation energy on the relative stability of different structures and dissociation products of complex lithium beryllohydrides has been investigated. The adequacy of the method employed (third‐order Möller–Plesset perturbation theory) and the basis set dependence have been assessed. Trends of the correlation energy according to the molecular structure have been discussed, and the validity of an additive scheme based on electron pair contributions has been tested.