TY - JOUR
T1 - Classical dynamics of three-body recombination via the resonance complex mechanism
AU - Whitlock, P. A.
AU - Muckerman, J. T.
AU - Roberts, R. E.
N1 - Funding Information:
Several experimental det~rrni~ations of three-body recornbinatior. rate constants for tfle prototype system involving hydrogen atoms, ranging from the classic investigations of Amdur [I] to the recent work of Ham et al. [2] , have been carried out. Of the several theorcticsl approaches to atomic recombination based on classical mechanics, the two most fruitful contributions have been made by Keck [3] and Bunker [4]. At temperatures near or below room temperature, however (and this is especially true for systems containing light atoms), one would anticipate an important contribution via a quantum mechanical mechanism. A few years ago a theory was formulated in which the nature of the possible collision corn- plexes was describt:d quantum m~:zhanically, identify ing them with the so-called orbiting resonances [S] . Using a detaifed ah initio knowledge of the H2 ‘Zi i Acknowledgment is m;lde to the U.S. .4tomic Energy Com-mission rend the Pe.zo:eum Research Fund administered by the American Chemial Society for support of this resesrch. :: Participant in BrooXhaven Narionat Laboratory Summer Stu-dest Program. Present address: Rep~tment of Chemistry, University of Californiz, Berkeley, California 94720, USA.
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 1972/10/15
Y1 - 1972/10/15
N2 - Exact three-dimensional classical trajectories have been computed for bimolecular collisions of highly excited qausibound states of the hydrogen molecule with stable H2. The de-excitation cross sections obtained from an analysis of these trajectories were used in the computation of rate constants for the reaction H + H + M → H2 + M according to the resonance theory of recombination. The so-called "energy transfer" mechanism, as opposed to the "chaperon" mechanism, was shown to be dominant for the case of M = H2.
AB - Exact three-dimensional classical trajectories have been computed for bimolecular collisions of highly excited qausibound states of the hydrogen molecule with stable H2. The de-excitation cross sections obtained from an analysis of these trajectories were used in the computation of rate constants for the reaction H + H + M → H2 + M according to the resonance theory of recombination. The so-called "energy transfer" mechanism, as opposed to the "chaperon" mechanism, was shown to be dominant for the case of M = H2.
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U2 - 10.1016/0009-2614(72)80400-7
DO - 10.1016/0009-2614(72)80400-7
M3 - Article
AN - SCOPUS:49649142786
VL - 16
SP - 460
EP - 463
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3
ER -