title: Ab initio study on the ground and low-lying states of BAlk (Alk = Li, Na, K) molecules.
abstract: The potential energy curves (PECs) and dipole moment functions of (1)Π, (3)Π, (1)Σ(+), and (3)Σ(+) 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 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 for the states of BAlk are presented. The transition dipole moments for (1)Σ(+) → (1)Π and (3)Σ(+) → (3)Π states of BAlk are obtained. The interactions between the outermost electron of Alk and B 2p electrons for (1)Π, (3)Π, (1)Σ(+), and (3)Σ(+) states are also analyzed, respectively.
authors.affiliation: School of Physics and Optoelectronics Engineering, Ludong University , Yantai 264025, The People's Republic of China.
authors.forename: Ke-La
authors.initials: KL
authors.lastname: Xiao
authors.forename: Chuan-Lu
authors.initials: CL
authors.lastname: Yang
authors.forename: Mei-Shan
authors.initials: MS
authors.lastname: Wang
authors.forename: Xiao-Guang
authors.initials: XG
authors.lastname: Ma
authors.forename: Wen-Wang
authors.initials: WW
authors.lastname: Liu
mesh_terms: D000465:Algorithms; D001896:Boron Compounds / Q000737:chemistry; D004583:Electrons; D008094:Lithium / Q000737:chemistry*; D011188:Potassium / Q000737:chemistry*; D012964:Sodium / Q000737:chemistry*; D013057:Spectrum Analysis; D014732:Vibration
chemical_list: D001896:Boron Compounds; D008094:Lithium; D012964:Sodium; D011188:Potassium