Valence-Only Correlation in LiH and BeH+.

journal article
Published by National Institute of Standards and Technology (NIST) in Journal of Research of the National Bureau of Standards Section A: Physics and Chemistry

Vol. 72 (1), 85-90
https://doi.org/10.6028/jres.072A.009

Abstract

The pseudonatural orbital procedure has been applied to the calculation of the potential energy curve of LiH and the dissociation energy of BeH+. Only the two-electron bonding pair is correlated and estimates of σ and π type correlation are obtained. The results for LiH are in good agreement with the most accurate previously published calculations. Comparison with experimental results for LiH indicates that the calculated dissociation energies are accurate to about 0.15 to 0.2 eV.

Keywords

BEH+
LIH
CORRELATION ENERGY
DISSOCIATION ENERGY
MOLECULAR ORBITAL
POTENTIAL ENERGY CURVE

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