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Published on: July 19, 2019
Accurate transport properties for O(3P)-H and O(3P)-H2
Paul J Dagdigian1, Jacek Kłos2, Mick Warehime3
1Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218-2685, USA.
Abstract:
Transport properties for collisions of oxygen atoms with hydrogen atoms and hydrogen molecules have been computed by means of time-independent quantum scattering calculations. For the O(3P)-H(2S) interaction, potential energy curves for the four OH electronic states emanating from this asymptote were computed by the internally-contracted multi-reference configuration interaction method, and the R-dependent spin-orbit matrix elements were taken from Parlant and Yarkony [J. Chem. Phys. 110, 363 (1999)]. For the O(3P)-H2 interaction, diabatic potential energy surfaces were derived from internally contracted multi-reference configuration interaction calculations. Transport properties were computed for these two collision pairs and compared with those obtained with the conventional approach that employs isotropic Lennard-Jones (12-6) potentials.
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