Body frame close coupling wave packet approach to gas phase atom-rigid rotor inelastic collisions

The close coupling wave packet (CCWP) method is formulated in a body-fixed representation for atom-rigid rotor inelastic scattering. For J greater than j-max (where J is the total angular momentum and j is the rotational quantum number), the computational cost of propagating the coupled channel wave...

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Bibliographic Details
Published in:The Journal of chemical physics 1989-01, Vol.90 (1), p.241-250
Main Authors: Sun, Y., Judson, R. S., Kouri, D. J.
Format: Article
Language:English
Subjects:
Atomic and molecular collision processes and interactions
Atomic And Molecular Physics
Exact sciences and technology
General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.)
Physics
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Summary:The close coupling wave packet (CCWP) method is formulated in a body-fixed representation for atom-rigid rotor inelastic scattering. For J greater than j-max (where J is the total angular momentum and j is the rotational quantum number), the computational cost of propagating the coupled channel wave packets in the body frame is shown to scale approximately as N exp 3/2, where N is the total number of channels. For large numbers of channels, this will be much more efficient than the space frame CCWP method previously developed which scales approximately as N-squared under the same conditions.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.456526