Time-dependent wave-packet method for the complete determination of S -matrix elements for reactive molecular collisions in three dimensions
Journal Article
·
· Physical Review, A (General Physics); (USA)
- Department of Chemistry, University of Houston, Houston, TX (USA) Department of Physics, University of Houston, Houston, TX (USA)
- Department of Applied Mathematics, Soreq Nuclear Research Center, Yavne 70600 (Israel)
An alternative time-dependent wave-packet method for treating three-dimensional gas phase reactive atom-diatom collisions is presented. The method employs a nonreactive body-frame wave-packet propagation procedure, made possible by judicious use of absorbing optical potentials, a novel scheme for interpolating the wave function from coordinates in one arrangement to those in another and the fact that the time-dependent Schroedinger equation is an initial-value problem. The last feature makes possible a computationally viable and accurate procedure for changing from one arrangement's coordinates to another. In addition, the method allows the determination of {ital S}-matrix elements over a wide range of energies from a single wave-packet propagation. The determination of scattering into any particular arrangement is effectively decoupled from that into other arrangements by means of complex absorbing potentials. The method is illustrated by carrying out detailed calculations of inelastic and reactive scattering in the H+H{sub 2} system using the Liu-Siegbahn-Truhlar-Horowitz potential surface.
- OSTI ID:
- 6506430
- Journal Information:
- Physical Review, A (General Physics); (USA), Journal Name: Physical Review, A (General Physics); (USA) Vol. 42:1; ISSN PLRAA; ISSN 0556-2791
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
ELEMENTS
HYDROGEN
KINETICS
MATRICES
MATRIX ELEMENTS
MOLECULE COLLISIONS
NONMETALS
REACTION KINETICS
S MATRIX
THREE-DIMENSIONAL CALCULATIONS
TIME DEPENDENCE
WAVE PACKETS
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
ELEMENTS
HYDROGEN
KINETICS
MATRICES
MATRIX ELEMENTS
MOLECULE COLLISIONS
NONMETALS
REACTION KINETICS
S MATRIX
THREE-DIMENSIONAL CALCULATIONS
TIME DEPENDENCE
WAVE PACKETS