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Wave packet correlation function approach to H2(ν)+H→H+H2(ν′): semiclassical implementation

✍ Scribed by Sophya Garashchuk; David Tannor

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
639 KB
Volume
262
Category
Article
ISSN
0009-2614

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✦ Synopsis

Scattering matrix elements for the collinear Hz(c')+H---,H+Hz(v') reaction are obtained using a recently developed timedependent approach to scattering. The correlation function between reactant channel wave packet and product channel wave packet is used to determine the S-matrix elements. The time propagation of the reactant wave packet is performed by the semiclassical method of Herman and Kluk, which is an initial value, uniformly converged method. The agreement between the quantum and semiclassical results is far better than that obtained previously for this system by other semiclassical methods.

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