Skip to main content
Article
Vibrational dependence of the H2–H2 C6 coefficients
Journal of Chemical Physics (2005)
  • Robert Hinde, University of Tennessee
Abstract

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.

Publication Date
2005
Citation Information
Robert Hinde. "Vibrational dependence of the H2–H2 C6 coefficients" Journal of Chemical Physics Vol. 122 (2005)
Available at: http://works.bepress.com/robert_hinde/4/