Theoretical characteristics of the bound states of M-X complexes (M = Cu, Ag, and Au, and X = He, Ne, and Ar).
The potential energy curves (PECs) of the bound states of M-X (M=Cu, Ag, and Au and X=He, Ne, and Ar) complexes have been calculated using the coupled cluster singles and doubles method with perturbative treatment of triple excitations. Large basis sets and bond functions, as well as the basis set superposition errors, are employed to obtain accurate PECs. The analytical potential energy functions (APEFs) are fitted using the PECs. The vibrational energy levels and the spectroscopic parameters for the complexes are determined using our APEFs and compared to the theoretical works available at present. We also find that the PECs are bound with similar van der Waals interactions, which implies that He, Ne, and Ar may be used for buffer-gas cooling; and Cu, Ag, and Au may be trapped with a similar method because Cu and Ag have been experimentally trapped with He buffer-gas cooling.
Tong
Xiao-Fei
XF
College of Physics and Electronic Engineering, Ludong University, Yantai 264025, People's Republic of China.
Yang
Chuan-Lu
CL
An
Yi-Peng
YP
Wang
Mei-Shan
MS
Ma
Xiao-Guang
XG
Wang
De-Hua
DH