Interactions of M(z)-X complexes (M = Cu, Ag, and Au; X = He, Ne, and Ar; and z = ±1).
The coupled cluster singles and doubles method with perturbative treatment of triple excitations is applied to calculate the potentials of M(z)-X complexes (M = Cu, Ag, and Au; X = He, Ne, and Ar; and z = ±1). The bond functions and the basis set superposition errors are considered to obtain accurate interaction energies. The potential energy curves of all complexes are obtained. The vibrational energy levels and the spectroscopic parameters for these complexes are determined. The analytical potential energy functions are also fitted based on the potential energies.
College of Physics and Electronic Engineering, Ludong University, Yantai 264025, People's Republic of China.
Xiao-Fei
XF
Tong
Chuan-Lu
CL
Yang
Mei-Shan
MS
Wang
Xiao-Guang
XG
Ma
De-Hua
DH
Wang