All-Dimensional H2-CO Potential: Validation with Fully Quantum Second Virial Coefficients

Published

February 3, 2017

Author(s)

Giovanni Garberoglio, Piotr Jankowski, Krzysztof Szalewicz, Allan H. Harvey

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 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.

Citation

Journal of Chemical Physics

Volume

146

Issue

5

Pub Type

Journals

Download Paper

https://doi.org/10.1063/1.4974993

Local Download

Keywords

carbon monoxide, hydrogen, intermolecular potential, second virial coefficient

Citation

Garberoglio, G. , Jankowski, P. , Szalewicz, K. and Harvey, A. (2017), 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 November 8, 2024)