Vibrational dependence of the H2-H2 C6 dispersion coefficients.
We use the sum-over-states formalism to compute the imaginary-frequency dipole polarizabilities for H2, as a function of the H-H bond length, at the full configuration interaction level of theory using atom-centered d-aug-cc-pVQZ basis sets. From these polarizabilities, we obtain isotropic and anisotropic C6 dispersion coefficients for a pair of H2 molecules as functions of the two molecules' bond lengths.
Hinde
Robert J
RJ
Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996-1600, USA. rhinde@utk.edu