A corrected valence electron approximation
作者:
ArthurM. Lesk,
期刊:
Molecular Physics
(Taylor Available online 1968)
卷期:
Volume 15,
issue 5
页码: 453-458
ISSN:0026-8976
年代: 1968
DOI:10.1080/00268976800101351
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A valence electron approximation is examined in which valence shell orbitals are orthogonalized to neglected core orbitals. It is possible to determine approximate upper and lower bounds to that binding energy which would be predicted by an analogous calculation with the same basis orbitals but with all electrons included. This should be useful in estimating molecular binding energies. The example of lithium hydride is discussed in detail.
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