Abstract
The internal conversion and hot ground-state dynamics of trans- and cis-azomethane starting in the S1 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.
Original language | English |
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Pages (from-to) | 8778-8785 |
Number of pages | 8 |
Journal | Journal of Physical Chemistry A |
Volume | 114 |
Issue number | 33 |
DOIs | |
State | Published - Aug 26 2010 |