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Publication Citation: The water-oxygen dimer: first-principles calculation of an extrapolated potential energy surface and second virial coefficients.

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Author(s): Allan H. Harvey; Richard J. Wheatley;
Title: The water-oxygen dimer: first-principles calculation of an extrapolated potential energy surface and second virial coefficients.
Published: August 20, 2007
Abstract: The Systematic Intermolecular Potential Extrapolation Routine (SIMPER) is applied to the water-oxygen complex to obtain a five-dimensional potential energy surface. This is the first application of SIMPER to open-shell molecules, and it is the first use, in this context, of asymptotic dispersion energy coefficients calculated using the unrestricted time-dependent coupled-cluster method (TD-UCCSD). The potential energy surface is extrapolated to the complete basis set limit, fitted as a function of intermolecular geometry, and used to calculate (mixed) second virial coefficients,which significantly extend the range of the available experimental data.
Citation: Journal of Chemical Physics
Volume: 117
Pages: 8 pp.
Keywords: dimer;intermolecular potential;oxygen;second virial coefficient;thermodynamics;water
Research Areas: Molecular Physics, Thermophysics
PDF version: PDF Document Click here to retrieve PDF version of paper (303KB)