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Time-dependent wave-packet method for the complete determination of S-matrix elements for reactive molecular collisions in three dimensions
- Source :
- Physical review. A, Atomic, molecular, and optical physics. 42(1)
- Publication Year :
- 1990
-
Abstract
- 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 S-matrix elements over a wide range of energies from a single wave-packet propagation. The method is illustrated by carrying out detailed calculations of inelastic and reactive scattering in the H + H2 system using the Liu-Siegbahn-Truhlar-Horowitz potential surface.
Details
- ISSN :
- 10502947
- Volume :
- 42
- Issue :
- 1
- Database :
- OpenAIRE
- Journal :
- Physical review. A, Atomic, molecular, and optical physics
- Accession number :
- edsair.doi.dedup.....5923458d7a5be0576912ef952c615448