Theoretical study of the excitation spectrum of azomethane

Peter G. Szalay (1) , Adelia J. A. Aquino (2) , Mario Barbatti (3) , Hans Lischka (4)

1 ELTE - Eötvös Loránd University
2 Institute for Theoretical Chemistry
3 Max-Planck-Institut für Kohlenforschung (Coal Research)
4 Institute for theoretical Chemistry

Theoretical study of the absorption spectrum of trans-azomethane (AZM) was presented. Coupled-Cluster type methods (EOMEE-CCSD, CC3), ADC(2) as well as TDDFT/B3LYP calculations with different basis sets were used to obtain the vertical excitation energies and transition moments. The absorption spectrum was simulated by the Linear Vibronic Coupling method by Koppel et al. [Adv. Chem. Phys. 57 (1984) 59] and by semi-classical procedure. Our investigations show that complicated vibronic spectra such as the one of AZM can be well simulated and analyzed by these theoretical techniques. (C) 2010 Elsevier B.V. All rights reserved.

Domaines: Chimie théorique et/ou physique

Peter G. Szalay, Adelia J. A. Aquino, Mario Barbatti, Hans Lischka. Theoretical study of the excitation spectrum of azomethane. Chemical Physics, 2011, 380 (1-3), pp.9--16. ⟨10.1016/j.chemphys.2010.08.013⟩. ⟨hal-01415209⟩