Theoretical study of the excitation spectrum of azomethane

P. Szalay, Adelia J A Aquino, Mario Barbatti, Hans Lischka

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

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 Köppel 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.

Original languageEnglish
Pages (from-to)9-16
Number of pages8
JournalChemical Physics
Volume380
Issue number1-3
DOIs
Publication statusPublished - Feb 28 2011

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Absorption spectra
absorption spectra
Excitation energy
Electron transitions
excitation
moments
azomethane
energy

Keywords

  • Azomethane
  • LVC
  • UV spectrum

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Theoretical study of the excitation spectrum of azomethane. / Szalay, P.; Aquino, Adelia J A; Barbatti, Mario; Lischka, Hans.

In: Chemical Physics, Vol. 380, No. 1-3, 28.02.2011, p. 9-16.

Research output: Contribution to journalArticle

Szalay, P. ; Aquino, Adelia J A ; Barbatti, Mario ; Lischka, Hans. / Theoretical study of the excitation spectrum of azomethane. In: Chemical Physics. 2011 ; Vol. 380, No. 1-3. pp. 9-16.
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