Theoretical analysis of the quantum contributions to the reactions H/sub 2/(v=1)+H. -->. H + H/sub 2/(v'=0,1) and H/sub 2/(v=1) + D. -->. H + HD(v'=0,1)

Journal Article · Thu Mar 31 00:00:00 EST 1983 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100230a031· OSTI ID:5720799

Walker, R B ^[1]; Hayes, E F

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1. Los Alamos National Lab, NM

Detailed quantum-dynamical calculations on the Siegbahn-Liu-Truhlar-Horowitz (SLTH) surface reported for a rotating linear model (RLM) approximation with and without corrections for bending zero-point energy. These dynamical results predict that there are substantial prethreshold quantum contributions to state-selected cross sections and rate constants for both of the title reactions. However, the mechanisms for these prethreshold quantum effects are not the same. For H/sub 2/(v=1)+H, a threshold resonance is responsible for the large prethreshold quantum contribution: 65% of the total rate of 300K. For H/sub 2/(v=1)+D, tunneling is found to be large, leading to a 66% prethreshold quantum contribution at 300K. These large quantum corrections are not large enough to provide an explanation for the previously identified discrepancy between the experimental and classical theoretical rate constants for these reactions.

• OSTI ID: 5720799
• Journal Information: J. Phys. Chem.; (United States), Vol. 87:7
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
DEUTERIUM
ATOM-MOLECULE COLLISIONS
HYDROGEN
HIGH TEMPERATURE
QUANTUM ELECTRODYNAMICS
THRESHOLD ENERGY
ATOM COLLISIONS
COLLISIONS
ELECTRODYNAMICS
ELEMENTS
ENERGY
FIELD THEORIES
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
MOLECULE COLLISIONS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
QUANTUM FIELD THEORY
STABLE ISOTOPES
640304* - Atomic
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