Convergence of dipole pseudospectra for the 2-electron model systems He and H2 is studied for Riley-Dalgarno- and Kolos-Wolniewicz-type wavefunctions explicitly including electron correlation in terms of positive powers of the interelectronic distance. 40-term pseudospectra for He and 34-term for H2 give almost a 4-figure accuracy for the static polarizabilities of the monomers and the resulting C6 dispersion coefficients of the dimers.
Dipole polarizability pseudospectra and C6 dispersion coefficients for two-electron model systems
MAGNASCO, VALERIO;OTTONELLI, MASSIMO
1999-01-01
Abstract
Convergence of dipole pseudospectra for the 2-electron model systems He and H2 is studied for Riley-Dalgarno- and Kolos-Wolniewicz-type wavefunctions explicitly including electron correlation in terms of positive powers of the interelectronic distance. 40-term pseudospectra for He and 34-term for H2 give almost a 4-figure accuracy for the static polarizabilities of the monomers and the resulting C6 dispersion coefficients of the dimers.File in questo prodotto:
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