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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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