| Téléchargement | - Voir le manuscrit accepté : Interpreting ultrafast molecular fragmentation dynamics with ab initio electronic structure calculations (PDF, 597 Kio)
|
|---|
| DOI | Trouver le DOI : https://doi.org/10.1063/1.2850524 |
|---|
| Auteur | Rechercher : Trallero, Carlos1; Rechercher : Pearson, Brett J.; Rechercher : Weinacht, Thomas; Rechercher : Gilliard, Kandis; Rechercher : Matsika, Spiridoula |
|---|
| Affiliation | - Conseil national de recherches du Canada. Institut Steacie des sciences moléculaires du CNRC
|
|---|
| Format | Texte, Article |
|---|
| Sujet | dissociation; excited states; ionization; ground states; charge transfer |
|---|
| Résumé | 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. |
|---|
| Date de publication | 2008 |
|---|
| Dans | |
|---|
| Langue | anglais |
|---|
| Publications évaluées par des pairs | Oui |
|---|
| Numéro NPARC | 21277120 |
|---|
| Exporter la notice | Exporter en format RIS |
|---|
| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
|---|
| Identificateur de l’enregistrement | 684365b3-8527-4625-895a-d5a57bc16504 |
|---|
| Enregistrement créé | 2015-12-03 |
|---|
| Enregistrement modifié | 2020-06-04 |
|---|
