Source Publication (e.g., journal title)
Journal of Chemical Physics
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, "Vibrational dependence of the H2–H2 C6 coefficients" (2005). Chemistry Publications and Other Works.