Ab initio calculations of dipole polarizabilities of Na and K in their 32D-state and determination of long-range coefficients for S+D molecular states of Na2, K2, and NaK

Michel Rérat (1) , M. Mérawa , B. Honvault-Bussery

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

Dynamic polarizabilities of Na and K in their first excited states are calculated with a time-dependent gauge-invariant (TDGI) method, using one-electron wave functions and pseudo-potentials. The values obtained for Na and K in the low-lying S and P states are compared to our previous all-electron results. Then, the dynamic polarizabilities of Na and K in their 3d 2D state are calculated in order to determine the long-range dispersion coefficients for the dissociative S+D states of Na2, K2, and NaK. © 1998 American Institute of Physics.

Domaines: Chimie théorique et/ou physique

Michel Rérat, M. Mérawa, B. Honvault-Bussery. Ab initio calculations of dipole polarizabilities of Na and K in their 32D-state and determination of long-range coefficients for S+D molecular states of Na2, K2, and NaK. Journal of Chemical Physics, 1998, 109 (17), pp.7246-7251. ⟨10.1063/1.477358⟩. ⟨hal-01610615⟩