Electronic Predissociation in the Dichloromethane Cation CHCl Electronic State A.

08:00 EDT 15th April 2019 | BioPortfolio

Summary of "Electronic Predissociation in the Dichloromethane Cation CHCl Electronic State A."

The loss of a Cl-atom from metastable CH2Cl2+ in the mass-analyzed ion kinetic energy experiment is characterized by a borderline zero kinetic energy release and large kinetic isotope effects on chlorine and hydrogen. Ab initio calculations are employed to assist the interpretation in terms of a non-adiabatic reaction involving electronic predissociation of the electronically excited state 2A1 and two-dimensional reaction dynamics. Strong curvature in the reaction coordinate leads to a bobsled effect that accounts for the low kinetic energy release. The kinetic isotope effects enter via the predissociation rate and are interpreted in terms of vibrational overlap integrals.


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This article was published in the following journal.

Name: The journal of physical chemistry. A
ISSN: 1520-5215


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