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Theoretical study of the low-lying electronic excited states for molecular aggregates

✍ Scribed by ZhiGang Shuai, WenJian Liu, WanZhen Liang, Qiang Shi, Hui Chen


Book ID
120796937
Publisher
SP Science China Press
Year
2013
Tongue
English
Weight
453 KB
Volume
56
Category
Article
ISSN
1674-7291

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Theoretical study of the low-lying elect
✍ M.L. Sink; A.D. Bandrauk; W.H. Henneker; H. Lefebvre-Brion; G. Raseev πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 480 KB

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