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Ultrafast dissociation in polyhalogenated ethane: alternative mechanisms
Max-Planck Advanced Study Group, Germany.
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2014 (English)In: XXVIII International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC), Institute of Physics Publishing (IOPP), 2014, Vol. 488, no 2, 022025Conference paper (Refereed)
Abstract [en]

Dissociation, a simple unimolecular reaction, can be obscure, especially in complex molecules with inuirnerous degrees of freedom. Here we suggest an ultrafast dissociation mechanism involving multimode dynamics evolving on the barrierless potential energy surface. The mechanism is elaborated from the analysis of the nuclear dynamics in X-ray excited molecules. It implies that in large molecules dissociation may yield to heavy fragments on very short timescales owing to the internal motion of light linkages. In particular, the rotation of the C2H4-moiety in 1-bromo-2-chloroethane leads to the dissociation of C-C1 or C-Br bonds in C12p or Br3d core-excited states in similar to 7 is.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2014. Vol. 488, no 2, 022025
, Journal of Physics: Conference Series, ISSN 1742-6588 ; 488
Keyword [en]
Molecules, Quantum chemistry, Degrees of freedom (mechanics), Molecules, Potential energy, Quantum chemistry, Complex molecules, Core-excited state, Excited molecules, Heavy fragments, Multimode dynamics, Nuclear dynamics, Ultrafast dissociation, Unimolecular reactions
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URN: urn:nbn:se:kth:diva-194078DOI: 10.1088/1742-6596/488/2/022025ISI: 000338432500084ScopusID: 2-s2.0-84903750604OAI: diva2:1037239
28th International Conference on Photonic, Electronic and Atomic Collisions, ICPEAC 2013, Lanzhou, China, 24 July 2013 through 30 July 2013

QC 20161017

Available from: 2016-10-14 Created: 2016-10-14 Last updated: 2016-10-17Bibliographically approved

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Kimberg, Victor
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