Analytic functions for potential energy curves, dipole moments, and transition dipole moments of LiRb molecule

作者：You, Yang; Yang, Chuan-Lu^*; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang; Wang, Li-Zhi

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2016, 153: 488-495.

DOI：10.1016/j.saa.2015.09.004

• Potential energy curves
• Dipole moments
• Transition dipole moments
• Spectroscopic parameters
• Analytic functions

The analytic potential energy functions (APEFs) of the X-1 Sigma(+),2(1)Sigma(+),a(3)Sigma(+), and 2(3) Sigma(+) states of the LiRb molecule are obtained using Morse long-range potential energy function with damping function and nonlinear least-squares method. These calculations were based on the potential energy curves (PECs) calculated using the multireference configuration interaction (MRCI) method. The reliability of the APEFs is confirmed using the curves of their first and second derivatives. By using the obtained APEFs, the rotational and vibrational energy levels of the states are determined by solving the Schrodinger equation of nuclear movement The spectroscopic parameters, which are deduced using Dunham expansion, and the obtained rotational and vibrational levels are compared with the reported theoretical and experimental values. The correlation effect of the electrons of the inner shell remarkably improves the results compared with the experimental spectroscopic parameters. For the first time, the APEFs for the dipole moments and transition dipole moments of the states have been determined based on the curves obtained from the MRCI calculations.

• 出版日期2016-1-15
• 单位鲁东大学