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Approximate self-consistent field molecular orbital calculations for valence shell electronic states

 

作者: R.N. Dixon,  

 

期刊: Molecular Physics  (Taylor Available online 1967)
卷期: Volume 12, issue 1  

页码: 83-90

 

ISSN:0026-8976

 

年代: 1967

 

DOI:10.1080/00268976700100091

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

An approximate self-consistent field method is described for calculating valence shell excitation energies and molecular structures. This uses many of the simplifications of calculations based on the neglect of differential overlap, but is extended by the use of atomic orbital exchange integrals to resolve open-shell configurational degeneracies in all cases (an exchange modified zero differential overlap method, EMZDO). The accuracy of this method is tested by application to CH, OH, CH2, NH2, H2O, NH3and H2CO, with encouraging results in most cases.

 

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