Quantum state-resolved dynamics study for the reaction O({sup 1}D)+H{sub 2}{r_arrow}OH+H(J=0)

Journal Article · Wed Oct 01 04:00:00 EDT 1997 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.474857· OSTI ID:542172

Dai, J ^[1]

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1. The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

This paper presents an exact quantum state-to-state dynamics calculation for the prototype insertion reaction O({sup 1}D)+H{sub 2}{r_arrow}OH+H with the total angular momentum J=0. By extending the Peng {ital et al.} previous study of total reaction probabilities [Chem. Phys. Lett. {bold 248}, 37 (1996)], the state-to-state reaction probabilities from the initial ground rovibrational state (v=j=0) have been obtained for 500 evenly spaced energy points covering the total energy from 0.3 to 0.8 eV. An individual state-to-state reaction probability is heavily oscillatory as a function of the collision energy, while the total reaction probability remains flat in the high-energy region, which implies that the reaction is predominantly direct. In the low-energy region, several possible resonance energies have been identified and compared to the reduced-dimension counterpart. The product-state distribution clearly demonstrates an inverted rotational distribution in which highly excited rotational states are excessively populated. The vibrational distribution is also in good agreement with the three-dimensional trajectory calculations as well as the reduced-dimension calculation. {copyright} {ital 1997 American Institute of Physics.}

• DOE Contract Number: FG02-87ER13697
• OSTI ID: 542172
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 13 Vol. 107; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ANGULAR MOMENTUM
ATMOSPHERIC CHEMISTRY
CHEMICAL REACTION KINETICS
EXCITED STATES
GROUND STATES
HYDROGEN
OXYGEN
QUANTUM MECHANICS
ROTATIONAL STATES