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RESEARCH ARTICLE
Contents Vol 62(2)

Interactions of MKrn+ (M = Cu, Ag, and Au; n = 1–3): Ab Initio Calculations

Li Xinying A C , Cao Xue A and Zhao Yongfang B
+ Author Affiliations
- Author Affiliations

A School of Physics and Electronics, Henan University, Kaifeng, 475004, China.

B Center for Condensed Matter Science and Technology, Harbin Institute of Technology, Harbin, 150001, China.

C Corresponding author. Email: lxying@henu.edu.cn

Australian Journal of Chemistry 62(2) 121-125 https://doi.org/10.1071/CH08311
Submitted: 20 July 2008  Accepted: 21 December 2008   Published: 19 February 2009

Abstract

The equilibrium geometries, stabilities, and populations of the title species were investigated at the CCSD(T) level. The population analyses show covalent contribution occurs in the M–Kr bonding and the best theoretical estimate of the dissociation energies of the most stable AuKrn+ are 0.801, 1.743, and 2.193 eV. The electron correlation and relativistic effects on the interaction were investigated at the CCSD(T) level and both effects stabilize the title species.


References


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