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 October 20, 2025)
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The water-oxygen dimer: first-principles calculation of an extrapolated potential energy surface and second virial coefficients.
Published
Author(s)
, 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
Pub Type
Journals
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Keywords
dimer, intermolecular potential, oxygen, second virial coefficient, thermodynamics, water
Citation
Issues
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Created August 19, 2007, Updated October 12, 2021