The water-oxygen dimer: first-principles calculation of an extrapolated potential energy surface and second virial coefficients.
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. 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.
Wheatley
Richard J
RJ
School of Chemistry, The University of Nottingham, Nottingham NG7 2RD, United Kingdom. richard.wheatley@nottingham.ac.uk
Harvey
Allan H
AH
D016880:Anisotropy; D019281:Dimerization; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory; D012399:Rotation; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D014867:Water; D010100:Oxygen