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

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.
Authors:
; ;  [1]
  1. New York Univ., NY (United States)
Publication Date:
OSTI Identifier:
380840
DOE Contract Number:
FG02-94ER14453
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry; Journal Volume: 100; Journal Issue: 33; Other Information: PBD: 15 Aug 1996
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; HYDROGEN; CHEMICAL REACTIONS; HYDROXYL RADICALS; WAVE FUNCTIONS; CALCULATION METHODS; PROBABILITY; GROUND STATES; ENERGY