| Download | - View accepted manuscript: Interpreting ultrafast molecular fragmentation dynamics with ab initio electronic structure calculations (PDF, 597 KiB)
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| DOI | Resolve DOI: https://doi.org/10.1063/1.2850524 |
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| Author | Search for: Trallero, Carlos1; Search for: Pearson, Brett J.; Search for: Weinacht, Thomas; Search for: Gilliard, Kandis; Search for: Matsika, Spiridoula |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Subject | dissociation; excited states; ionization; ground states; charge transfer |
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| Abstract | High-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. |
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| Publication date | 2008 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 21277120 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 684365b3-8527-4625-895a-d5a57bc16504 |
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| Record created | 2015-12-03 |
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| Record modified | 2020-06-04 |
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