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A Theoretical Study of the Low-Lying Electronic States of the AlCCH Radical and Its Ions

✍ Scribed by Liu, Yue-Jie; Zhao, Zeng-Xia; Song, Ming-Xing; Zhang, Hong-Xing; Sun, Chia-Chung

Book ID
120219564
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
864 KB
Volume
114
Category
Article
ISSN
1089-5639

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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