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Theoretical study on low-lying states of HAlO+ and HOAl+ cations

✍ Scribed by Wen-Zuo Li; Fang Geng; Yu-Wei Pei; Jian-Bo Cheng; Qing-Zhong Li; Bao-An Gong

Book ID: 104577134
Publisher: John Wiley and Sons
Year: 2011
Tongue: English
Weight: 94 KB
Volume: 111
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.22982

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Ab initio CI calculations have been performed for the X \* Z', A \*R, and B' \*Z\* states of MgH, correlating ordy the three valence electrons. This procedure is found to give good agreement with experimental data. In particular, we fmd that the B' state is w&ly bound with re = 4.9 au and exhibits s