Faure, A.;
Valiron, P.;
Wernli, M.;
Wiesenfeld, L.;
Rist, C.;
Noga, J.;
Tennyson, J.;
(2005)
A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions.
Journal of Chemical Physics
, 122
(22)
p. 221102.
10.1063/1.1935515.
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Abstract
The hydrogen and water molecules are ubiquitous in the Universe. Their mutual collisions drive water masers and other line emission in various astronomical environments, notably molecular clouds and star-forming regions. We report here a full nine-dimensional interaction potential for H2O-H-2 calibrated using high-accuracy, explicitly correlated wave functions. All degrees of freedom are included using a systematic procedure transferable to other small molecules of astrophysical or atmospherical relevance. As a first application, we present rate constants for the vibrational relaxation of the upsilon(2) bending mode of H2O obtained from quasiclassical trajectory calculations in the temperature range of 500-4000 K. Our high-temperature (T >= 1500 K) results are found compatible with the single experimental value at 295 K. Our rates are also significantly larger than those currently used in the astrophysical literature and will lead to a thorough reinterpretation of vibrationally excited water emission spectra from space.
| Type: | Article |
|---|---|
| Title: | A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.1935515 |
| Publisher version: | http://dx.doi.org/10.1063/1.1935515 |
| Language: | English |
| Additional information: | Copyright 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. |
| UCL classification: | UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1333 |
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