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          Institute: MPI für Dynamik und Selbstorganisation     Collection: Hydrodynamik und Strukturbildung     Display Documents

ID: 20185.0, MPI für Dynamik und Selbstorganisation / Hydrodynamik und Strukturbildung
Resonances in SN2 reactions: Two-mode quantum calculations for Cl⁻+CH3Br on a coupled-cluster potential energy surface
Authors:Schmatz, S.; Botschwina, P.; Hauschildt, J.; Schinke, R.
Date of Publication (YYYY-MM-DD):2002-12-01
Title of Journal:Journal of Chemical Physics
Journal Abbrev.:J. Chem. Phys.
Issue / Number:21
Start Page:9710
End Page:9718
Review Status:Peer-review
Audience:Not Specified
Abstract / Description:An effective two-dimensional potential energy surface has been constructed for the SN2 reaction Cl-+CH3Br-->ClCH3+Br- from coupled-cluster calculations with a large basis set. In the quantum dynamics calculations Radau coordinates were employed to describe the Cl-C and C-Br stretching modes. Making use of the filter diagonalization method and an optical potential, bound states as well as resonance states up to energies far above the dissociation threshold have been calculated. The resonance widths fluctuate over several orders of magnitude. In addition to a majority of Feshbach-type resonances there are also exceedingly long-lived shape resonances, which can only decay by tunneling. Owing to a smaller width of the potential barrier and a larger density of states, tunneling through the barrier is more important for Cl-+CH3Br than for Cl-+CH3Cl despite the larger total mass of this system. Excitation of the C-Br stretching vibration enhances the tunneling probability of the entrance channel complex. (C) 2002 American Institute of Physics.
External Publication Status:published
Document Type:Article
Communicated by:Folkert Müller-Hoissen
Affiliations:MPI für Dynamik und Selbstorganisation
Identifiers:ISI:000179205700025 [ID No:1]
ISSN:0021-9606 [ID No:2]
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