Accurate three-dimensional quantum scattering studies of long-lived resonances for the reaction He+H sup + sub 2 r arrow HeH sup + +H

Journal Article · Sat Dec 01 04:00:00 EST 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.459339· OSTI ID:6189761

Kress, J D; Walker, R B ^[1]; Hayes, E F ^[2]

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1. Theoretical Division (T-12, MS B268), Los Alamos National Laboratory, Los Alamos, NM (USA)
2. Department of Chemistry, Rice University, Houston, TX (USA)

The adiabatically adjusting principal-axis hyperspherical (APH) formulation of Pack and Parker for quantum reactive scattering in three dimensions (3D) is used to obtain converged results for the reaction of helium with H{sup +}{sub 2} ({ital v}=1--4) for total angular momentum {ital J}=0. The {ital ab} {ital initio} potential energy surface computed by McLaughlin and Thompson and fitted by Joseph and Sathyamurthy is utilized for the HeH{sup +}{sub 2} interaction potential. The predicted energy dependence of the accurate 3D state-to-state reaction probabilities show clear evidence for quantum resonances. These resonances are even more numerous than those reported earlier for reduced dimensionality studies of this reaction. The calculated time delays for several of these resonances are found to be over 1 ps. Bending corrected rotating linear model (BCRLM) studies of this same reaction are also reported. These results provide useful insight in sorting out the nature and contribution of the resonances found in the 3D studies.

• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 6189761
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 93:11; 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
ATOM COLLISIONS
CATIONS
CHARGED PARTICLES
CHEMICAL REACTION KINETICS
COLLISIONS
ELEMENTS
FLUIDS
GASES
HELIUM
HELIUM COMPOUNDS
HELIUM HYDRIDES
HYDRIDES
HYDROGEN COMPOUNDS
HYDROGEN IONS
HYDROGEN IONS 1 PLUS
ION COLLISIONS
ION-ATOM COLLISIONS
IONS
KINETICS
MOLECULAR IONS
NONMETALS
RARE GAS COMPOUNDS
RARE GASES
REACTION KINETICS
THREE-DIMENSIONAL CALCULATIONS