Pseudostate decomposition of static dipole polarizabilities for ground state H2/+ from a Givens-Householder diagonalization of the excitation operator (H0 - E0) over an N-term basis of appropriate symmetry allows for a rapidly convergent evaluation of C6 dispersion coefficients for H2/+- H2/+. 27-term pseudospectra of hypergeneralized James functions with a 30- term GGJ+ unperturbed wavefunction with an optimized scale factor δ = 0.918 at R = 2a0 give C6 and γ6 values that are accurate to no less than nine significant figures.
Dipole polarizability pseudospectra and C6 dispersion coefficients for H2+-H2+
MAGNASCO, VALERIO;OTTONELLI, MASSIMO
1999-01-01
Abstract
Pseudostate decomposition of static dipole polarizabilities for ground state H2/+ from a Givens-Householder diagonalization of the excitation operator (H0 - E0) over an N-term basis of appropriate symmetry allows for a rapidly convergent evaluation of C6 dispersion coefficients for H2/+- H2/+. 27-term pseudospectra of hypergeneralized James functions with a 30- term GGJ+ unperturbed wavefunction with an optimized scale factor δ = 0.918 at R = 2a0 give C6 and γ6 values that are accurate to no less than nine significant figures.
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