Author:
Csizmadia I. G.,Sutcliffe B. T.,Barnett M. P.
Abstract
A quantum mechanical treatment of lithium hydride in the group orbital approximation is presented. Some excited states and an improved ground state are obtained by means of configuration interaction within a single group.The total energy obtained for the ground state at several interatomic distances (R = 2.0–8.0 a.u.) omitting and including configuration interaction and for the first excited singlet state compare very well with the values reported by Karo in a comparable simple molecular orbital calculation.The chemical significance of the group orbital method is discussed. The results of the present calculations are related to some chemical reaction mechanisms and to some spectroscopic phenomena.
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Cited by
16 articles.
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