Comparison of variational Rice--Ramsperger--Kassel--Marcus theory with quantum scattering theory for the He+H sup + sub 2 r arrow HeH sup + +H reaction

Journal Article · Mon Jun 01 04:00:00 EDT 1992 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.462320· OSTI ID:7115562

Klippenstein, S J ^[1]; Kress, J D ^[2]

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1. Chemistry Department, Case Western Reserve University, Cleveland, Ohio 44106-7078 (United States)
2. Theoretical Division (T-12, MS B268), Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

Three-dimensional quantum-scattering-theory calculations of the cumulative reaction probability (CRP) for the He+H{sup +}{sub 2}{r arrow}HeH{sup +}+H reaction are reported for total angular momentum {ital J}=0. The results of these calculations are compared with variational calculations of the number of available states at the transition state for the dissociation of HeH{sup +}{sub 2} into HeH{sup +} and H. For this reaction at zero total angular momentum two separate transition-state regions are found to exist throughout a broad energy range. The long-range transition state is found to be dominant for total energies up to at least 1.5 eV. As a result the energy spacings of the steps observed in the averaged CRP roughly correlate with the product rotational energy spacings.

• OSTI ID: 7115562
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 96:11; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
661100 -- Classical & Quantum Mechanics-- (1992-)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ANGULAR MOMENTUM
ATOM COLLISIONS
CATIONS
CHARGED PARTICLES
CHEMICAL REACTIONS
COLLISIONS
CORRELATIONS
COUPLING
ELEMENTS
FLUIDS
GASES
HELIUM
HYDROGEN IONS
ION COLLISIONS
ION-ATOM COLLISIONS
IONS
MECHANICS
MOLECULAR IONS
NONMETALS
PROBABILITY
QUANTUM MECHANICS
RARE GASES
RUDERMAN-KITTEL COUPLING
SCATTERING
THREE-DIMENSIONAL CALCULATIONS
VARIATIONAL METHODS