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Title: Exact quantum scattering calculations of transport properties for the H{sub 2}O–H system

Transport properties for collisions of water with hydrogen atoms are computed by means of exact quantum scattering calculations. For this purpose, a potential energy surface (PES) was computed for the interaction of rigid H{sub 2}O, frozen at its equilibrium geometry, with a hydrogen atom, using a coupled-cluster method that includes all singles and doubles excitations, as well as perturbative contributions of connected triple excitations. To investigate the importance of the anisotropy of the PES on transport properties, calculations were performed with the full potential and with the spherical average of the PES. We also explored the determination of the spherical average of the PES from radial cuts in six directions parallel and perpendicular to the C{sub 2} axis of the molecule. Finally, the computed transport properties were compared with those computed with a Lennard-Jones 12-6 potential.
Authors:
 [1] ;  [2]
  1. Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218-2685 (United States)
  2. Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742-2021 (United States)
Publication Date:
OSTI Identifier:
22251402
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 19; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANISOTROPY; COLLISIONS; EXCITATION; HYDROGEN; INTERACTIONS; POTENTIAL ENERGY; SCATTERING; WATER