| 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: |
 Click here to retrieve PDF version of paper (296KB) |
