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The dipole moment of LiH(X1Σ+): Spin-coupled valence-bond study

✍ Scribed by David L. Cooper; Joseph Gerratt; Mario Raimondi

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
329 KB
Volume
118
Category
Article
ISSN
0009-2614

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✦ Synopsis

The spin-caupled VB Theory is applied to the dipole moment function p(R) 01 LiH(X'Z*) A series of calculations is reponed (1.7%. 127 and 188 spatial contigurauons) wluch demonslrates tie rapid convergence of thus properly onto thal given by aaurate MO CI wavefuncrions. The binding is essentially due to the exchange inleraction between a heavily defkrned Li valence orbllal and an almost unchanged H(ls) funct.mn. The observed deforrnaCon of Lhe Li(2s) orbital 1s due largely 10 acquislhon OF H(k) characLer, and not 10 hydridlaallon.

Table 2 (A)Ena~esand(B)Ipols.Colarcheaded bythenumberofspatialstictures R(boW -(A) Energy (-harWze) 1.8342 -7.905370 -7.921849 -7.92462s -7925568 2_0000 -7.944599 -7.960903 -7.964088

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