Quantum dynamics of the O + OH -> H + O2 reaction at low temperatures

Journal Article · Tue Jan 01 04:00:00 EST 2008 · Journal of Chemical Physics

OSTI ID:960588

Kendrick, Brian Kent ^[1]; Quemener, Goulven ^[2]; Balakrishnan, Naduvalath ^[2]

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1. Los Alamos National Laboratory
2. UNLV

We report quantum dynamics calculations of rate coefficients for the O + OH {yields} H + O{sub 2} reaction on two potential energy surfaces (PESs) using a time-independent quantum formalism based on hyperspherical coordinates. Our calculations show that the rate coefficient remains largely constant in the temperature range 10--39 K, in agreement with the conclusions of a recent experimental study [Carty et al., J. Phys. Chem. A 110, 3101 (2006)]. This is in constrast with the quantum calculations of Xu et al. [J. Chem. Phys. 127, 024304 (2007)] which, using the same PES, predicted two orders of magnitude drop in the rate coefficient value from 39 K to 10 K. Implications of our findings to oxygen chemistry in the interstellar medium are discussed.

• Research Organization: Los Alamos National Laboratory (LANL)
• Sponsoring Organization: DOE
• DOE Contract Number: AC52-06NA25396
• OSTI ID: 960588
• Report Number(s): LA-UR-08-05398; LA-UR-08-5398
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
CHEMISTRY
COORDINATES
DYNAMICS
OXYGEN
POTENTIAL ENERGY
QUANTUM MECHANICS
SURFACES
TEMPERATURE RANGE
TEMPERATURE RANGE 0065-0273 K
YIELDS