A time-dependent wave packet approach to atom--diatom reactive collision probabilities: Theory and application to the H+H sub 2 ( J =0) system

Journal Article · Sun Jul 01 04:00:00 EDT 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.459603· OSTI ID:7022108

Neuhauser, D; Baer, M ^[1]; Judson, R S; Kouri, D J ^[2]

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1. Department of Applied Mathematics, Soreq Nuclear Research Center, Yavne (Israel)
2. Department of Chemistry, University of Houston, TX (USA) Department of Physics, University of Houston, Houston, TX (USA)

This paper describes a new approach to the study of atom--diatom reactive collisions in three dimensions employing wave packets and the time-dependent Schroedinger equation. The method uses a projection operator approach to couple the inelastic and reactive portions of the total wave function and optical potentials to circumvent the necessity of using product arrangement coordinates. Reactive transition probabilities are calculated from the state resolved flux of the wave packet as it leaves the interaction region in the direction of the reactive arrangement channel. The wave packet does not need to be propagated into the asymptotic reactive region in order to determine accurate vibrationally resolved, but rotationally summed reaction probabilities. The present approach is used to obtain such vibrationally resolved reaction probabilities for the three-dimensional H+H{sub 2} ({ital J}=0) hydrogen exchange reaction, using a body-fixed system of coordinates.

• OSTI ID: 7022108
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 93:1; 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
ATOM-MOLECULE COLLISIONS
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
COLLISIONS
DIFFERENTIAL EQUATIONS
ELEMENTS
EQUATIONS
FUNCTIONS
HYDROGEN
KINETICS
MOLECULE COLLISIONS
NONMETALS
PARTIAL DIFFERENTIAL EQUATIONS
REACTION KINETICS
SCHROEDINGER EQUATION
TIME DEPENDENCE
WAVE EQUATIONS
WAVE FUNCTIONS
WAVE PACKETS