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Vibrational dependence of the H2–H2 C6 coefficients
Journal of Chemical Physics (2005)
  • Robert Hinde, University of Tennessee

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.

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Robert Hinde. "Vibrational dependence of the H2–H2 C6 coefficients" Journal of Chemical Physics Vol. 122 (2005)
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