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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|
|Keywords:||dimer,intermolecular potential,oxygen,second virial coefficient,thermodynamics,water|
|Research Areas:||Molecular Physics, Thermophysics|
|PDF version:||Click here to retrieve PDF version of paper (303KB)|