Vibrationally averaged isotropic dispersion energy coefficients of the parahydrogen dimer.
We compare the sum-over-states and coupled cluster linear response formalisms for the determination of imaginary-frequency polarizabilities of H(2). Using both approaches, we compute isotropic dispersion energy coefficients C(n) (n = 6, 8, 10) for H(2)-H(2) molecular pairs over a wide range of H(2) bond lengths. We present vibrationally averaged dispersion energy coefficients for H(2)-H(2), H(2)-D(2), and D(2)-D(2) molecular pairs and examine the coefficients' convergence with respect to basis set.
Department of Chemistry, The University of Tennessee, Knoxville, Tennessee 37996, USA.
Timothy C
TC
Lillestolen
Robert J
RJ
Hinde