Reference : Energy-transfer phenomena and dissociation processes in electronically excited molecules
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/2268/185317
Energy-transfer phenomena and dissociation processes in electronically excited molecules
English
Lorquet, Jean-Claude mailto [Université de Liège > > Relations académiques et scientifiques (Sciences) >]
Elkomoss, S. G. [Department of Chemistry, Radiation Laboratory, University of Notre Dame, Notre Dame, IN, United States]
Magee, J. L. [Department of Chemistry, Radiation Laboratory, University of Notre Dame, Notre Dame, IN, United States]
1962
Journal of Chemical Physics
37
9
1991-2000
Yes (verified by ORBi)
International
0021-9606
1089-7690
[en] Reaction dynamics ; time-dependent processes
[en] This paper is an extension of previous work by Magee and Funabashi on the influence of electronic coupling on dissociation mechanisms. The same model (linear chain of diatomic molecules) has again been considered. The use of a dynamical version of the Hellmann-Feynman theorem allows the development of a unified treatment valid for any coupling. An application to an infinite linear chain of hydrogen moleculeions is made, and the following results are found: (1) In the weak-coupling case, immediate dissociation occurs. (2) In the intermediate case, the electronic excitation energy is converted into vibrational energy, mainly localized on the molecule initially excited. Redistribution of the vibrational energy then occurs. (3) In the strong-coupling case, dissociation does not occur. Many molecules vibrate with comparable amplitudes. Short chains, containing two, three, four, and seven molecules, are also considered. For these it is found that two or more dissociations usually occur regardless of the type of coupling and initial position of the excitation. Finally, an application to intramolecular energy transfer is attempted. The case of the radiation induced isomerization of cis-polybutadiene into its trans isomer, studied by Golub, is examined. With certain restrictions, our results can be considered as supporting Golub's views.
http://hdl.handle.net/2268/185317

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