Journal of Chemical Physics, Vol.109, No.17, 7246-7251, 1998
Ab initio calculations of dipole polarizabilities of Na and K in their 3(2)D-state and determination of long-range coefficients for S+D molecular states of Na-2, K-2, and NaK
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 D-2 state are calculated in order to determine the long-range dispersion coefficients for the dissociative S+D states of Na-2, K-2, and NaK.
Keywords:CORE-VALENCE CORRELATION, EXCITED-STATES, VANDERWAALSCOEFFICIENTS, PSEUDOPOTENTIAL CALCULATIONS, POTENTIAL CURVES;ALKALI ATOMS, LI, DISPERSION, SYSTEMS, BOUNDS