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Publication Citation: Intermolecular potential energy surface and second virial coefficients for the water-CO2 dimer

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Author(s): Allan H. Harvey; Richard J. Wheatley;
Title: Intermolecular potential energy surface and second virial coefficients for the water-CO2 dimer
Published: April 07, 2011
Abstract: The first complete five-dimensional potential energy surface is calculated for the interaction of water and carbon dioxide, using second-order Møller-Plesset perturbation theory (MP2) and coupled-cluster theory with single, double and perturbative triple excitations (CCSD(T)). The correlation energy component of the potential energy surface is corrected for basis set incompleteness. In agreement with previous studies, the most negative interaction energy is calculated for a structure with C2v symmetry, where the oxygen atom of water is close to the carbon atom of carbon dioxide. No other local minima are found. Second virial coefficients for the water-CO2 mixture are calculated for a range of temperatures, and their errors are estimated. The virial coefficients are shown to be in close agreement with the available experimental data.
Citation: Journal of Chemical Physics
Volume: 134
Pages: pp. 134309-1 - 134309-7
Keywords: carbon dioxide; intermolecular potential; second virial coefficient; water
Research Areas: Thermodynamics, Molecular Physics
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