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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