An ab initio study of the ground and low-lying excited states of KBe with the effect of inner-shell electrons

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

来源：Journal of Chemical Physics, 2013, 139(7): 074305.

DOI：10.1063/1.4818452

• BOSE-EINSTEIN CONDENSATION
• MOLECULES
• COEFFICIENTS
• ATOMS
• IONS
• BELI

The potential energy curves (PECs) of 1(2)Sigma(+), 2(2)Sigma(+), 1(2)Pi, and 2(2)Pi states of KBe are calculated using multireference configuration interaction method and large all-electron basis sets. Four sets of frozen core orbitals (FCOs) are considered to examine the effect of inner-shell correlation electrons on the molecular properties. 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 of the states for KBe calculated with different FCOs are presented. The transition dipole moments for KBe between 1(2)Sigma(+) and 2(2)Sigma(+) states, 1(2)Pi and 1(2)Sigma(+) states, and 2(2)Pi and 1(2)Sigma(+) states are also obtained.

• 出版日期2013-8-21
• 单位鲁东大学