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

Troe, J.

doi:10.1080/00268976.2014.927078

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

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Troe, J.
Emeritus Group of Spectroscopy and Photochemical Kinetics, MPI for Biophysical Chemistry, Max Planck Society;

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Citation

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.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-0339-8

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.