Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 114, Issue 33, Pages 8778-8785Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp101745t
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Funding
- Austrian Science Fund [P18411-N19]
- Austrian Science Fund (FWF) [P18411] Funding Source: Austrian Science Fund (FWF)
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The internal conversion and hot ground-state dynamics of trans- and cis-azomethane starting in the SI 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.
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