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  Resonances in SN2 reactions: Two-mode quantum calculations for Cl⁻+CH3Br on a coupled-cluster potential energy surface

Schmatz, S., Botschwina, P., Hauschildt, J., & Schinke, R. (2002). Resonances in SN2 reactions: Two-mode quantum calculations for Cl⁻+CH3Br on a coupled-cluster potential energy surface. Journal of Chemical Physics, 117(21), 9710-9718.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-1735-1 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-1736-0
Genre: Journal Article

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Schmatz, S., Author
Botschwina, P., Author
Hauschildt, J.1, Author              
Schinke, R.1, Author              
Affiliations:
1Max Planck Institute for Dynamics and Self-Organization, Max Planck Society, ou_2063285              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 2002-12-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: eDoc: 20185
ISI: 000179205700025
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Title: Journal of Chemical Physics
  Alternative Title : J. Chem. Phys.
Source Genre: Journal
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Pages: - Volume / Issue: 117 (21) Sequence Number: - Start / End Page: 9710 - 9718 Identifier: ISSN: 0021-9606