A transition state real wave packet approach for obtaining the cumulative reaction probabilty.

Journal Article · Tue Feb 08 04:00:00 EST 2000 · J. Chem. Phys.

DOI:https://doi.org/10.1063/1.480836· OSTI ID:942724

Forsythe, K M; Gray, S K

We show how the transition state wave packet method of Zhang and Light can be applied within a real wave packet formalism. We also implement random superpositions into the approach, as in the recent work of Matzkies and Manthe, which can significantly reduce the number of propagations at higher temperatures. The net result is a very efficient approach for calculating the cumulative reaction probability, and hence the thermal rate constant, for bimolecular chemical reactions. Full dimensional quantum calculations, including all relevant total angular momenta, of the cumulative reaction probability and thermal rate constant for the D + H{sub 2} {yields} HD + H are used as illustration.

• Research Organization: Argonne National Laboratory (ANL)
• Sponsoring Organization: SC
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 942724
• Report Number(s): ANL/CHM/JA-34008
• Journal Information: J. Chem. Phys., Journal Name: J. Chem. Phys. Journal Issue: 6 ; Feb. 8, 2000 Vol. 112; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ANGULAR MOMENTUM
CHEMICAL REACTIONS
DEUTERIUM
ENERGY-LEVEL TRANSITIONS
HYDROGEN
PROBABILITY
WAVE PACKETS