Ab Initio Study on the Ground and Low-Lying States of BAlk (Alk = Li, Na, K) Molecules

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

来源：Journal of Physical Chemistry A, 2014, 118(39): 9148-9156.

DOI：10.1021/jp502773d

• POTENTIAL FUNCTION
• CORE
• ENERGY

The potential energy curves (PECs) and dipole moment functions of (1)Pi, (3)Pi, (1)Sigma(+), and (3)Sigma(+) states of BAlk (Alk = Li, Na, K) are calculated using multireference configuration interaction method and large all-electron basis sets. The effects of inner-shell correlation electron for BAlk are considered. The ro-vibrational energy levels are obtained by solving the Schrodinger equation of nuclear motion based on the ab initio PECs. The spectroscopic parameters are determined from the ro-vibrational levels with Dunham expansion. The PECs are fitted into analytical potential energy functions using the Morse long-range potential function. The dipole moment functions for the states of BAlk are presented. The transition dipole moments for (1)Sigma(+) -> (1)Pi and (3)Sigma(+) -> (3)Pi states of BAlk are obtained. The interactions between the outermost electron of Alk and B 2p electrons for (1)Pi, (3)Pi, (1)Sigma(+), and (3)Sigma(+) states are also analyzed, respectively.

• 出版日期2014-10-2
• 单位鲁东大学