Interaction and Electron Density Properties of MKr42+ (M = Cu, Ag and Au): ab initio Calculation
Li Xinying A B and Cao Xue A
+ Author Affiliations
- Author Affiliations
A Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, People’s Republic of China.
B Corresponding author. Email: lxying@henu.edu.cn
Australian Journal of Chemistry 64(3) 339-344 https://doi.org/10.1071/CH10373
Submitted: 11 October 2010 Accepted: 25 January 2011 Published: 11 March 2011
Abstract
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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