Accurate transport properties for O(3 P)–H and O(3 P)–H 2

Dagdigian, Paul J.; Kłos, Jacek; Warehime, Mick; Alexander, Millard H.

doi:10.1063/1.4966150

Title: Accurate transport properties for O(³ P)–H and O(³ P)–H ₂

Journal Article · Fri Oct 28 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4966150· OSTI ID:1465109

^[1]; Kłos, Jacek ^[2]; Warehime, Mick ^[3];

^[4]

Johns Hopkins Univ., Baltimore, MD (United States). Department of Chemistry
Univ. of Maryland, College Park, MD (United States). Dept. of Chemistry and Biochemistry
Univ. of Maryland, College Park, MD (United States). Chemical Physics Program
Univ. of Maryland, College Park, MD (United States). Dept. of Chemistry and Biochemistry; Univ. of Maryland, College Park, MD (United States). Inst. for Physical Science and Technology

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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Research Organization:: Univ. of Maryland, College Park, MD (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0002323

OSTI ID:: 1465109

Alternate ID(s):: OSTI ID: 1330480

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 16; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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