Energy dependence of state-to-state reaction probabilities forH{sub 2} + OH {yields} H + H{sub 2}O in six dimensions

Journal Article · Thu Aug 15 04:00:00 EDT 1996 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/jp961690p· OSTI ID:380840

Dai, J; Zhu, W; Zhang, J Z.H. ^[1]

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1. New York Univ., NY (United States)

We report benchmark time-dependent quantum calculation ofstate-to-state reaction probabilities for the title reaction in fulldimensions (6D) using the widely used Schatz-Elgersma potential energysurface (PES). The time-dependent wave function is propagated using thediatom-diatom Jacobi coordinates and the energy-specific state-to-statereaction probabilities are obtained by using the correlation functionmethod. All results reported here are for reaction resulting from theground state of H{sub 2} + OH to various product states H + H{sub 2}Ofor total angular momentum J = 0. The present calculation shows thatalthough the total reaction probability is a smooth function of energy,the final state-specific reaction probabilities show oscillatorystructures as a function of collision energy for the title reaction. 19refs., 4 figs.

• DOE Contract Number: FG02-94ER14453
• OSTI ID: 380840
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 33 Vol. 100; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
99 GENERAL AND MISCELLANEOUS
CALCULATION METHODS
CHEMICAL REACTIONS
ENERGY
GROUND STATES
HYDROGEN
HYDROXYL RADICALS
PROBABILITY
WAVE FUNCTIONS