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A time-dependent formulation of the scattering matrix for the collinear reaction H + H2 (υ) » H2 (υ′) + H

✍ Scribed by David E. Weeks; David J. Tannor

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
680 KB
Volume
224
Category
Article
ISSN
0009-2614

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✦ Synopsis

scattering matrix elements for the collinear reaction H + H2 ( u) -'Ha ( v') + H are computed using a new time-dependent method based on the Msller operator formulation of scattering theory. Reaction dynamics are determined by the LSTH potential energy surface where attention is focused on two asymptotic wave paclcets..One wave packet is prepared in a single reactant channel and propagated forward in time while the other wave packet is prepared in a single product channel and propagated backward in time. The time correlation function between reactant and product wave packets is used to determine the S-matrix element between the corresponding reactant and product channels.

' At the risk of being obvious, an arrangement channel refers only to the partitioning of atoms among the widely separated ream tants or products, for example H.+HJ&. On the other hand, a channel refers to both the distribution of atoms as well as the particular internal quantum state of the reactants or products, forexampleH.+H,H,(a) [5,6].

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