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An ab initio molecular orbital study of the electronic spectrum and dissociation features of Li2F

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An ab initio molecular orbital study of the electronic spectrum and dissociation features of Li2F.htm (413bytes)
Date
1999-05-24
Author
Cao, ZX
曹泽星
Xian, H
Wu, W
吴玮
Zhang, Q
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  • 化学化工-已发表论文 [14237]
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Abstract
Ab initio electronic structure calculations have been used to determine spectroscopic constants and bonding features of the best stable triangular and linear conformations of Li2F. Bonding populations show that the ionic valence bond structure F- Li-2(+) is responsible for the ground state X(2)A(1) and the first excited state 1 (2)Sigma(u)(+). The electronic spectrum of Li2F has been predicted by MRD-CI calculations. The strongest band corresponding to the first excitation of 1 B-2(2)-X(2)A(1) centers at 1.2361 eV. Broadside dissociation behavior of Li2F has been investigated by combining CASSCF and VBSCF calculations. A nonadiabatic electron transfer process during the broadside dissociation process was predicted to take place at the Li-F distance of 3.7 Angstrom. (C) 1999 Elsevier Science B.V. All rights reserved.
Citation
CHEMICAL PHYSICS,1999,243(1-2):209-213
URI
http://dx.doi.org/10.1016/S0301-0104(99)00076-2
https://dspace.xmu.edu.cn/handle/2288/13239

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