Accurate transport properties for O(3P)-H and O(3P)-H2.
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)-H2interaction, 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.
Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218-2685, USA.
Paul J
PJ
Dagdigian
Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742-2021, USA.
Jacek
J
Kłos
Chemical Physics Program, University of Maryland, College Park, Maryland 20742-2021, USA.
Mick
M
Warehime
Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742-2021, USA.
Millard H
MH
Alexander