Interpreting ultrafast molecular fragmentation dynamics with ab initio electronic structure calculations

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DOIResolve DOI: http://doi.org/10.1063/1.2850524
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TypeArticle
Journal titleJournal of Chemical Physics
ISSN0021-9606
Volume128
Issue12
Pages124107-1124107-6
SubjectDissociation; excited states; ionization; ground states; charge transfer
AbstractHigh-level ab initio electronic structure calculations are used to interpret the fragmentation dynamics of CHBr2COCF3, following excitation with an intense ultrafast laser pulse. The potential energy surfaces of the ground and excited cationic states along the dissociativeC–CF3bond have been calculated using multireference second order perturbation theory methods. The calculations confirm the existence of a charge transfer resonance during the evolution of a dissociative wave packet on the ground state potential energy surface of the molecular cation and yield a detailed picture of the dissociation dynamics observed in earlier work. Comparisons of the ionic spectrum for two similar molecules support a general picture in which molecules are influenced by dynamic resonances in the cation during dissociation.
Publication date
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number21277120
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Record identifier684365b3-8527-4625-895a-d5a57bc16504
Record created2015-12-03
Record modified2016-05-09
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