Accurate transport properties for O(3 P)–H and O(3 P)–H 2
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.
- Authors:
-
- 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
- Publication Date:
- Research Org.:
- Univ. of Maryland, College Park, MD (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1465109
- Alternate Identifier(s):
- OSTI ID: 1330480
- Grant/Contract Number:
- SC0002323
- Resource 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)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
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., 2016.
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. https://doi.org/10.1063/1.4966150
Dagdigian, Paul J., Kłos, Jacek, Warehime, Mick, and Alexander, Millard H. Fri .
"Accurate transport properties for O(3 P)–H and O(3 P)–H 2". United States. https://doi.org/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 = {Fri Oct 28 00:00:00 EDT 2016},
month = {Fri Oct 28 00:00:00 EDT 2016}
}
Web of Science
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