Ab initio configuration interaction study of the ground and low-lying excited states of ZnCd

作者：Gao Feng; Yang Chuanlu^*; Dong Yongmian

来源：Chinese Optics Letters, 2007, 5(4): 187-190.

The multi-reference configuration interaction (MRCI) electronic energy calculations have been carried out on the ground state (X-1 Sigma) as well as three low-lying excited states ((3)Sigma, (1)Pi, (3)Pi) of ZnCd dimer. Potential energy curves (PECs) are therefore generated and fitted to the analytical potential energy functions (APEFs) using the Murrel-Sorbie (MS) potential function. Based on the PECs, the vibrational levels of each state are determined by solving Schrodinger equation of nuclear motion, and corresponding spectroscopic parameters are accurately calculated using the APEFs. The present values of spectroscopic parameters including equilibrium positions and dissociation energies are compared with other theoretical reports available at present.

• 出版日期2007-4-10
• 单位鲁东大学