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A full configuration interaction study of the low-lying states of the BH molecule

 

作者: By LAURA GAGLIARDI,   GIAN LUIGI BENDAZZOLI,   STEFANO EVANGELISTI,  

 

期刊: Molecular Physics  (Taylor Available online 1997)
卷期: Volume 91, issue 5  

页码: 861-872

 

ISSN:0026-8976

 

年代: 1997

 

DOI:10.1080/002689797170969

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

A full configuration interaction study on the BH molecule is presented. The potential energy curves of 20 different electronic states have been calculated correlating the four valence electrons. On the two most important states, i.e. the X1Σ+and A1Π states, a complete study has been performed. This includes the effect of core electron correlation, estimated via truncated configuration interaction techniques. The dissociation energy of the molecule in the two states and the height of the predissociative barrier in the A1Π state have been determined with basis sets of increasing quality.

 

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