| Autor: |
Ivan Stambolic, Matthias Ruckenbauer, Hans Lischka, Adelia J. A. Aquino, Mario Barbatti, Bernhard Sellner |
| Rok vydání: |
2010 |
| Předmět: |
|
| Zdroj: |
The journal of physical chemistry. A. 114(33) |
| ISSN: |
1520-5215 |
| Popis: |
The internal conversion and hot ground-state dynamics of trans- and cis-azomethane starting in the S(1) state have been investigated by nonadiabatic ab initio surface hopping dynamics using MCSCF-GVB-CAS and MRCISD methods and by determining energy minima and saddle points, minima on the crossing seam, and minimum energy pathways on the ground and first excited-state surfaces. The lifetimes and photoproducts from the dynamics simulations, geometric properties, excitation energies of selected stationary points and minimum energy pathways between them are reported. Our results favor a statistical model with trans-AZM moving to the ground-state minima before the first CN dissociation takes place. A detailed discussion in comparison to recent experimental and theoretical data is presented. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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