All-Dimensional H2-CO Potential: Validation with Fully Quantum Second Virial Coefficients
Giovanni Garberoglio, Piotr Jankowski, Krzysztof Szalewicz, Allan H. Harvey
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 B12T) 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 obtained when flexibility is fully taken into account. Also, the four- dimensional approximation with monomers taken at their vibrationally averaged separation works fairly well. This finding is important since full-dimensional potentials are difficult to develop even for triatomic monomers and are not currently possible to obtain for larger molecules.
, Jankowski, P.
, Szalewicz, K.
and Harvey, A.
All-Dimensional H2-CO Potential: Validation with Fully Quantum Second Virial Coefficients, Journal of Chemical Physics, [online], https://doi.org/10.1063/1.4974993, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=922034
(Accessed December 6, 2023)