Theoretical treatment of (M=Cu, Ag and Au)

Abstract

Quantum chemical calculations of the structure and stability of the series at the CCSD(T) theoretical level have been performed. The role of interaction is investigated using natural bond orbital (NBO) and electron density analyses. Results show that charge transfers from Ar to M^{2 +} and covalent contributions occur in the Ar-M²⁺ bonding.

Keywords:

• structure and stability, NBO analysis, electron density
• PACS number(s)
• 31.15. ae

Acknowledgements

Financial support from the National Science Foundation of China (No. 10947141 and 10804027), National Science Foundation of Henan Province Education Department (No. 2010B140003) and Foundation of Science & Technology Department of Henan Province (No. 082300410010) is gratefully acknowledged.