期刊
JOURNAL OF MOLECULAR MODELING
卷 18, 期 3, 页码 1003-1008出版社
SPRINGER
DOI: 10.1007/s00894-011-1138-9
关键词
Electron density property; Interaction Structure and stability
类别
资金
- National Science Foundation of China [10947141, 10804027]
- National Science Foundation of Henan Province Education Department [2010B140003]
Quantum chemical calculations of the structures and stabilities of the title series at the CCSD(T) theoretical level are performed. Laplacian, electron density deformation, electron localization function and reduced density gradient analysis are investigated to explore the nature of the interaction. The results show that a covalent contribution occurs in the Kr-M2+ bonding.
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