Theoretical study on the ground state of the polar alkali-metal-barium molecules: Potential energy curve and permanent dipole moment
- Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China)
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.
- OSTI ID:
- 22416015
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ground state of the polar alkali-metal-atom-strontium molecules: Potential energy curve and permanent dipole moment
Reactions of fourth-period metal ions (Ca sup + endash Zn sup + ) with O sub 2 : Metal-oxide ion bond energies
Related Subjects
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