Interactions of Mz-X complexes (M = Cu, Ag, and Au; X = He, Ne, and Ar; and z = ±1).

Autor:	Tong, Xiao-Fei, Yang, Chuan-Lu, Wang, Mei-Shan, Ma, Xiao-Guang, Wang, De-Hua
Předmět:	METAL complexes POTENTIAL energy surfaces COPPER compounds ENERGY levels (Quantum mechanics) ELECTRONIC excitation QUANTUM perturbations METAL clusters CHEMICAL bonds
Zdroj:	Journal of Chemical Physics; 1/14/2011, Vol. 134 Issue 2, p024306, 8p, 9 Charts, 2 Graphs
Abstrakt:	The coupled cluster singles and doubles method with perturbative treatment of triple excitations is applied to calculate the potentials of Mz-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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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