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Title: Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment

In this paper, we systematically investigate the electronic structure for the {sup 2}Σ{sup +} ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk = Li, Na, K, Rb, and Cs). Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods. Basic spectroscopic constants are derived from ro-vibrational bound state calculation. From the calculations, it is shown that BaK, BaRb, and BaCs molecules have moderate values of PDM at the equilibrium bond distance (BaK:1.62 D, BaRb:3.32 D, and BaCs:4.02 D). Besides, the equilibrium bond length (4.93 Å and 5.19 Å) and dissociation energy (0.1825 eV and 0.1817 eV) for the BaRb and BaCs are also obtained.
Authors:
; ; ;  [1]
  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China)
Publication Date:
OSTI Identifier:
22416015
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BARIUM; BOND LENGTHS; BOUND STATE; CESIUM; CHEMISTRY; CONFIGURATION INTERACTION; DIAGRAMS; DIPOLE MOMENTS; DISSOCIATION ENERGY; ELECTRONIC STRUCTURE; EQUILIBRIUM; EV RANGE; GROUND STATES; INTERMETALLIC COMPOUNDS; LITHIUM; MOLECULES; POTENTIAL ENERGY; SELF-CONSISTENT FIELD