A recently proposed interpolation technique for FDPs is extended to cover static pseudospectra of monomers as well. Reduced 4-term dipole pseudospectra are obtained for the ground states of H, He, H-2(+), H-2, LiH, BeH2, BH, giving dispersion constants from which highly accurate C-6 dispersion coefficients for all homo- and hetero-dimers are obtained by use of the generalized London formula.
C6 dispersion coefficients from reduced dipole pseudospectra
FIGARI, GIUSEPPE;RUI, MARINA;COSTA, CAMILLA;MAGNASCO, VALERIO
2007-01-01
Abstract
A recently proposed interpolation technique for FDPs is extended to cover static pseudospectra of monomers as well. Reduced 4-term dipole pseudospectra are obtained for the ground states of H, He, H-2(+), H-2, LiH, BeH2, BH, giving dispersion constants from which highly accurate C-6 dispersion coefficients for all homo- and hetero-dimers are obtained by use of the generalized London formula.
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