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A theoretical study on the low-lying electronic states of the Li2H molecule

✍ Scribed by Wei-hai Fang; Xiao-zeng You; Zhen Yin

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
395 KB
Volume
233
Category
Article
ISSN
0009-2614

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✦ Synopsis

The structures and properties of the ground and low-lying excited states of Li2H have been investigated by ab initio calculation. The UMP2-0ptimized geometry of ground-state Li2H is in agreement with experiment. Properties of the excited 2B2 and 2A 2 states have been predicted, based on UMP2-0ptimized structures, which are consistent with previous theoretical calculations. However, there is a larger difference between UMP2-0ptimized and Vezin's experimental structure of the excited 2B~ state. A careful MRSDCI study of the 2B~ potential energy surface predicts that the structure observed by Vezin et al. is a stable geometry with ionic state character while the geometry obtained by UMP2 optimization is another stable structure with covalent character. The bonding between H and Li atoms is of partial covalent character in the 2A~ state, but ionic in the 2B 2 and 2A2 states.

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