Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 19, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4830398
Keywords
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Funding
- National Science Foundation (NSF) [PHY-0855470, PHY-1205838]
- (U.S.) Army Research Office (USARO) MURI [W911NF-12-1-0476]
- (U.S.) Department of Energy (DOE) at Los Alamos National Laboratory
- National Security Administration of the (U.S.) Department of Energy [DE-AC52-06NA25396]
- Direct For Mathematical & Physical Scien
- Division Of Physics [1205838] Funding Source: National Science Foundation
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Quantum scattering calculations are reported for state-to-state vibrational relaxation and reactive scattering in O + OH(v = 2 - 3, j = 0) collisions on the electronically adiabatic ground state (2)A '' potential energy surface of the HO2 molecule. The time-independent Schrodinger equation in hyperspherical coordinates is solved to determine energy dependent probabilities and cross sections over collision energies ranging from ultracold to 0.35 eV and for total angular momentum quantum number J = 0. A J-shifting approximation is then used to compute initial state selected reactive rate coefficients in the temperature range T = 1 - 400 K. Results are found to be in reasonable agreement with available quasiclassical trajectory calculations. Results indicate that rate coefficients for O-2 formation increase with increasing the OH vibrational level except at low and ultralow temperatures where OH(v = 0) exhibits a slightly different trend. It is found that vibrational relaxation of OH in v = 2 and v = 3 vibrational levels is dominated by a multi-quantum process. (C) 2013 AIP Publishing LLC.
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