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

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)–H 2 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.
Authors:
ORCiD logo [1] ;  [2] ;  [3] ; ORCiD logo [4]
  1. Johns Hopkins Univ., Baltimore, MD (United States). Department of Chemistry
  2. Univ. of Maryland, College Park, MD (United States). Dept. of Chemistry and Biochemistry
  3. Univ. of Maryland, College Park, MD (United States). Chemical Physics Program
  4. 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
Publication Date:
Grant/Contract Number:
SC0002323
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 16; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of Maryland, College Park, MD (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1465109
Alternate Identifier(s):
OSTI ID: 1330480

Dagdigian, Paul J., Kłos, Jacek, Warehime, Mick, and Alexander, Millard H.. Accurate transport properties for O(3 P)–H and O(3 P)–H 2. United States: N. p., Web. doi:10.1063/1.4966150.
Dagdigian, Paul J., Kłos, Jacek, Warehime, Mick, & Alexander, Millard H.. Accurate transport properties for O(3 P)–H and O(3 P)–H 2. United States. doi:10.1063/1.4966150.
Dagdigian, Paul J., Kłos, Jacek, Warehime, Mick, and Alexander, Millard H.. 2016. "Accurate transport properties for O(3 P)–H and O(3 P)–H 2". United States. doi:10.1063/1.4966150. https://www.osti.gov/servlets/purl/1465109.
@article{osti_1465109,
title = {Accurate transport properties for O(3 P)–H and O(3 P)–H 2},
author = {Dagdigian, Paul J. and Kłos, Jacek and Warehime, Mick and Alexander, Millard H.},
abstractNote = {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.},
doi = {10.1063/1.4966150},
journal = {Journal of Chemical Physics},
number = 16,
volume = 145,
place = {United States},
year = {2016},
month = {10}
}