Photodynamics of azomethane: A nonadiabatic surface-hopping study

Bernhard Sellner, Matthias Ruckenbauer, Ivan Stambolić, Mario Barbatti, Adelia J.A. Aquino, Hans Lischka

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

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 languageEnglish
Pages (from-to)8778-8785
Number of pages8
JournalJournal of Physical Chemistry A
Volume114
Issue number33
DOIs
StatePublished - Aug 26 2010

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