Multireference configuration interaction potential curve and analytical potential energy function of the ground and low-lying excited states of CdSe

作者：Gao Feng; Yang Chuan Lu^*; Hu Zhen Yan; Wang Mei Shan

来源：Chinese Physics, 2007, 16(12): 3668-3674.

• potential energy curve
• multireference configuration interaction
• spectroscopic constants
• vibrational levels

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 Schrodinger 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(S-1) + Se(P-3), is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39eV. However, the first excited state is only 1132.49cm(-1) above the ground state and the (3)Sigma state is the highest in the four calculated states.

• 出版日期2007-12
• 单位鲁东大学