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Intermolecular potential for thermal H2O-He collisionsTheoretical potentials for rotational excitation of H2O by He were constructed via several methods, all of which start with a large basis set SCF interaction. The semiempirical Hartree-Fock with damped dispersion model adds a damped long-range attraction with parameters adjusted to fit experimental total differential cross sections. Purely ab initio potentials add correlation energies obtained via perturbation theory (MP2 and MP4) or a variational method (ICF1). Scattering calculations were performed on all surfaces to compare wih available beam scattering and pressure broadening data and to assess sensitivity of state-to-state rates to uncertainties in the potential. From comparison with the limited experimental data, the ICF1 surface appears to be marginally better than the MP4 surface. Thermal rates calculated from this surface should be accurate to better than 50 percent, at least for the larger, more important rates.
Document ID
19880058947
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Palma, Amedeo
(NASA Goddard Institute for Space Studies; Columbia University New York, United States)
Green, Sheldon
(NASA Goddard Institute for Space Studies New York, United States)
Defrees, D. J.
(Molecular Research Institute Palo Alto, CA, United States)
Mclean, A. D.
(IBM Almaden Research Center San Jose, CA, United States)
Date Acquired
August 13, 2013
Publication Date
August 1, 1988
Publication Information
Publication: Journal of Chemical Physics
Volume: 89
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
88A46174
Funding Number(s)
CONTRACT_GRANT: NSG-7105
Distribution Limits
Public
Copyright
Other

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