Analytical potential energy functions and spectroscopic properties for the ground and low-lying excited states of KRb

作者：Chen, Kun; Yang, Chuan-Lu^*; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2012, 99: 57-61.

DOI：10.1016/j.saa.2012.08.088

• Multi-reference interaction configuration
• Potential energy curve
• Spectroscopic parameters
• Vibrational energy level

The potential energy curves (PECs) of the ground state X-1 Sigma(+) and two low-lying excited states 1(3)Sigma(+) and 1(3)Pi of KRb molecule have been calculated using the multireference configuration interaction method and the effective core potential basis set. The PECs are fitted into analytical potential energy functions (APEFs) using the Morse long-range potential. The spectroscopic parameters for the states are determined using the analytical derivatives of APEFs. The vibrational energy levels have been calculated by solving the radial Schrodinger equation of nuclear motion based on the APEFs, and compared with the theoretical and experimental works available at present.

• 出版日期2012-12-15
• 单位鲁东大学