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The effect of inner-shell electrons on the ground and low-lying excited states of KLi: Ab initio study with all-electron basis sets

✍ Scribed by Xiao, Ke-La; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang


Book ID
125476911
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
414 KB
Volume
129
Category
Article
ISSN
0022-4073

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Theoretical studies of the ground and lo
✍ T. Shunmei Fujii; Suehiro Iwata πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 459 KB

The ground and low-lying excited electronic states, which are quasi-degenerated, of some dihydrides of the third-row metals, MH 2 (M = Ca, Sc, Ti, V, Cr, Mn), are examined with state averaged CAS SCF calculations for the qualitative discussions of valency of metal-hydrogen bonds. The potential energ