All-dimensional H₂-CO potential: Validation with fully quantum second virial coefficients.

ABSTRACT: We use a new high-accuracy all-dimensional potential to compute the cross second virial coefficient B₁₂(T) between molecular hydrogen and carbon monoxide. The path-integral method is used to fully account for quantum effects. Values are calculated from 10 K to 2000 K and the uncertainty of the potential is propagated into uncertainties of B₁₂. Our calculated B₁₂(T) are in excellent agreement with most of the limited experimental data available, but cover a much wider range of temperatures and have lower uncertainties. Similar to recently reported findings from scattering calculations, we find that the reduced-dimensionality potential obtained by averaging over the rovibrational motion of the monomers gives results that are a good approximation to those obta

SUBMITTER: Garberoglio G 

PROVIDER: S-EPMC5452426 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature