Journal of Chemical Physics, Vol.106, No.6, 2298-2305, 1997
Multipolar Polarizabilities and 2-Body and 3-Body Dispersion Coefficients for Alkali Isoelectronic-Sequences
Using simple wave functions based on the asymptotic behavior and on the binding energies of the valence electron, we have evaluated multipolar matrix elements. They allow us to obtain polarizabilities up to alpha(12) of Li, Na, K, Rb, Cs, Be+, Mg+, Ca+, Sr+, Ba+, and dispersion coefficients of homonuclear and heteronuclear interactions from c(6) to c(24). Comparisons with previously determined low order quantities show that this approach is capable of yielding quite useful values for these quantities.
Keywords:LONG-RANGE BEHAVIOR;STATIC DIPOLE POLARIZABILITIES;NATURAL ORBITALS;QUADRUPOLE POLARIZABILITIES;VANDERWAALS COEFFICIENTS;2-ELECTRON SYSTEMS;DAMPING FUNCTIONS;ELECTRON-DENSITY;HYDROGEN-ATOMS;METAL ATOMS