Quantum mechanical reactive scattering for planar atom plus diatom systems. I. Theory

Journal Article · Wed Dec 01 00:00:00 EST 1976 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.432916· OSTI ID:7332024

Kuppermann, A; Schatz, G C; Baer, M

A method is presented for accurately solving the Schroedinger equation for the reactive collision of an atom with a diatomic molecule on a space-fixed plane. The procedure consists primarily of two steps. First, the Schroedinger equation in each of the three arrangement channel regions is transformed into a set of coupled differential equations and numerically integrated in each of these regions to generate primitive solutions. The rotational part of the vibration--rotation basis functions involved is not changed from its asymptotic form during this propagation, but the vibrational eigenfunctions as well as the integration variable are changed periodically so as to follow the vibrational motions in a nearly adiabatic manner. In the second step, the primitive solutions generated in each of the three arrangement channels are smoothly matched to each other on a set of appropriately chosen matching surfaces. The resulting solutions are then linearly combined to satisfy the proper asymptotic boundary conditions, and the scattering matrix, scattering amplitudes, and cross sections are determined. Application of this procedure to the special case of the H+H/sub 2/ reaction is discussed in detail including simplifications arising from the additional symmetries involved, and the inclusion of effects resulting from indistinguishability of identical particles. (AIP)

• Research Organization: Arthur Amos Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125
• OSTI ID: 7332024
• Journal Information: J. Chem. Phys.; (United States), Vol. 65:11
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOM-MOLECULE COLLISIONS
CHEMICAL REACTION KINETICS
HYDROGEN
SCHROEDINGER EQUATION
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ATOM COLLISIONS
COLLISIONS
CRYOGENIC FLUIDS
DIFFERENTIAL EQUATIONS
ELEMENTS
EQUATIONS
FLUIDS
KINETICS
MOLECULE COLLISIONS
NONMETALS
REACTION KINETICS
WAVE EQUATIONS
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