Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. IV. Discrete variable representation (DVR) basis functions and the analysis of accurate results for F+H sub 2

Journal Article · Thu Feb 15 04:00:00 EST 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.457976· OSTI ID:6962997

Bacic, Z; Kress, J D; Parker, G A; Pack, R T ^[1]

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1. Theoretical Division (T-12, MS J569), Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (US)

Accurate 3D coupled channel calculations for total angular momentum {ital J}=0 for the reaction F+H{sub 2}{r arrow}HF+H using a realistic potential energy surface are analyzed. The reactive scattering is formulated using the hyperspherical (APH) coordinates of Pack and Parker. The adiabatic basis functions are generated quite efficiently using the discrete variable representation method. Reaction probabilities for relative collision energies of up to 17.4 kcal/mol are presented. To aid in the interpretation of the resonances and quantum structure observed in the calculated reaction probabilities, we analyze the phases of the {ital S} matrix transition elements, Argand diagrams, time delays and eigenlifetimes of the collision lifetime matrix. Collinear (1D) and reduced dimensional 3D bending corrected rotating linear model (BCRLM) calculations are presented and compared with the accurate 3D calculations.

• OSTI ID: 6962997
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 92:4; 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
ARGAND DIAGRAMS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CHEMICAL REACTION KINETICS
COLLISIONS
COUPLED CHANNEL THEORY
DIAGRAMS
ELEMENTS
FLUORINE
HALOGENS
HYDROGEN
KINETICS
MOLECULE COLLISIONS
NONMETALS
REACTION KINETICS
SCATTERPLOTS