中国物理B ›› 2007, Vol. 16 ›› Issue (12): 3668-3674.doi: 10.1088/1009-1963/16/12/019
高 峰, 杨传路, 胡振彦, 王美山
Gao Feng(高峰),Yang Chuan-Lu (杨传路)†, Hu Zhen-Yan(胡振彦), and Wang Mei-Shan(王美山)
摘要: The potential energy curves (PECs) of the ground state ($^{3}\Pi )$ and three low-lying excited states ($^{1}\Sigma $, $^{3}\Sigma $,$^{ 1}\Pi )$ of CdSe dimer have been studied by employing quasirelativistic effective core potentials on the basis of the complete active space self-consistent field method followed by multireference configuration interaction calculation. The four PECs are fitted to analytical potential energy functions using the Murrel--Sorbie potential function. Based on the PECs, the vibrational levels of the four states are determined by solving the Schr\"{o}dinger equation of nuclear motion, and corresponding spectroscopic constants are accurately calculated. The equilibrium positions as well as the spectroscopic constants and the vibrational levels are reported. By our analysis, the $^{3}\Pi $ state, of which the dissociation asymptote is Cd($^{1}$S) + Se($^{3}$P), is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39\,eV. However, the first excited state is only 1132.49\,cm$^{ - 1}$ above the ground state and the $^{3}\Sigma $ state is the highest in the four calculated states.
中图分类号: (Self-consistent-field methods)