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

Published

Author(s)

Allan H. Harvey, Richard J. Wheatley

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

Keywords

dimer, intermolecular potential, oxygen, second virial coefficient, thermodynamics, water

Citation

Harvey, A. and Wheatley, R. (2007), The water-oxygen dimer: first-principles calculation of an extrapolated potential energy surface and second virial coefficients., Journal of Chemical Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=50514 (Accessed July 24, 2024)

Issues

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Created August 19, 2007, Updated October 12, 2021