Journal
JOURNAL OF MOLECULAR MODELING
Volume 18, Issue 3, Pages 1003-1008Publisher
SPRINGER
DOI: 10.1007/s00894-011-1138-9
Keywords
Electron density property; Interaction Structure and stability
Categories
Funding
- National Science Foundation of China [10947141, 10804027]
- National Science Foundation of Henan Province Education Department [2010B140003]
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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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