Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates
Abstract
The S-matrix for a scattering system provides the most detailed information about
the dynamics. In this work, we discuss the calculation of S-matrix elements for the
A+BC -> AB+C, AC+B type reaction. Two methods for extracting S-matrix elements from
a single wave packet in reactant Jacobi coordinates are reviewed and compared. Both
methods are capable of extracting the state-to-state attributes for both product channels
from a single wave packet propagation. It is shown through the examples of H+HD, Cl+H-2,
and H+HCl reactions that such reactant coordinate based methods are easy to implement,
numerically efficient, and accurate. Additional efficiency can be gained by the use
of a L-shaped grid with two-dimensional fast Fourier transform. (C) 2010 American
Institute of Physics. [doi:10.1063/1.3328109]
Type
Journal articleSubject
potential-energy surfacesdifferential cross-sections
quantum-mechanical calculation
molecular-beam experiments
spin-orbit
reactivity
thermal rate-constant
reaction probabilities
reaction
dynamics
excitation-function
insertion reactions
physics, atomic, molecular & chemical
Permalink
https://hdl.handle.net/10161/3363Published Version (Please cite this version)
10.1063/1.3328109Citation
Sun,Zhigang;Guo,Hua;Zhang,Dong H.. 2010. Extraction of state-to-state reactive scattering
attributes from wave packet in reactant Jacobi coordinates. Journal of Chemical Physics
132(8): 84112-84112.
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