A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions

Details A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions

Jun 2005

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005jchph.122v1102f&link_type=abstract

Journal of Chemical Physics, Volume 122, Issue 22, pp. 221102-221102-4 (2005).

Physics

Chemical Physics

25

Potential Energy Surfaces For Collisions, Fluorescence And Phosphorescence Spectra, Scattering Of Atoms And Molecules, Rotation, Vibration, And Vibration-Rotation Constants, Vibrational Analysis, Molecular Clouds, H2 Clouds, Dense Clouds, And Dark Clouds, Molecular And Chemical Processes And Interactions, Atomic And Molecular Data, Spectra, And Spectral Parameters

Scientific paper

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-H2 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 υ2 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.

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