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  From quantum chemistry to dissociation kinetics: what we need to know.

Troe, J. (2014). From quantum chemistry to dissociation kinetics: what we need to know. Molecular Physics, 112(18), 2374-2383. doi:10.1080/00268976.2014.927078.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-0339-8 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-BBBD-3
Genre: Journal Article

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2065726.pdf (Publisher version), 2MB
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 Creators:
Troe, J.1, Author              
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1Emeritus Group of Spectroscopy and Photochemical Kinetics, MPI for Biophysical Chemistry, Max Planck Society, ou_578625              

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Free keywords: reaction kinetics
 Abstract: The relationship between rate constants for dissociation and the reverse association reactions and their potential energy surfaces is illustrated. The reaction systems e(-) + SF6 <-> SF6- -> SF5- + F, H + CH3 <-> CH4, 2 CF2 <-> C2F4, H + O-2 -> HO2, HO + O <-> HO2 <-> H + O-2, and C + HO -> CHO are chosen as representative examples. The necessity to know precise thermochemical data is emphasised. The interplay between attractive and anisotropic components of the potentials influences the rate constants. Spin-orbit and electronic-rotational coupling in reactions between electronic open-shell radicals so far generally has been neglected, but is shown to have a marked influence on low temperature rate constants.

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Language(s): eng - English
 Dates: 2014-06-232014
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: DOI: 10.1080/00268976.2014.927078
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Title: Molecular Physics
Source Genre: Journal
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Pages: - Volume / Issue: 112 (18) Sequence Number: - Start / End Page: 2374 - 2383 Identifier: -