화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.118, No.39, 9148-9156, 2014
Ab Initio Study on the Ground and Low-Lying States of BAlk (Alk = Li, Na, K) Molecules
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.