title: An ab initio study of the ground and low-lying excited states of KBe with the effect of inner-shell electrons.
abstract: The potential energy curves (PECs) of 1(2)Σ(+), 2(2)Σ(+), 1(2)Π, and 2(2)Π 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 Schrödinger 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)Σ(+) and 2(2)Σ(+) states, 1(2)Π and 1(2)Σ(+) states, and 2(2)Π and 1(2)Σ(+) states are also obtained.
authors: School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, People's Republic of China.
authors: Ke-La
authors: KL
authors: Xiao
authors: Chuan-Lu
authors: CL
authors: Yang
authors: Mei-Shan
authors: MS
authors: Wang
authors: Xiao-Guang
authors: XG
authors: Ma
authors: Wen-Wang
authors: WW
authors: Liu