期刊
AUSTRALIAN JOURNAL OF CHEMISTRY
卷 64, 期 3, 页码 339-344出版社
CSIRO PUBLISHING
DOI: 10.1071/CH10373
关键词
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资金
- National Science Foundation of China [10947141, 10804027]
- Foundation of Henan Province Education Department [2010B140003]
Quantum chemical calculations of the structures and stabilities of the MKr42+ series at the CCSD(T) theoretical level have been performed. The role of the interaction was investigated using the natural bond orbital (NBO), Laplacian, electron density deformation, electron localization function and reduced density gradient analysis. The results show that a covalent contribution occurs in the Kr-M2+ bonding.
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