Torsional potential energy surfaces and vibrational levels in trans Stilbene

Giorgio Orlandi, Laura Gagliardi, Sonia Melandri, Walther Caminati

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21 Scopus citations

Abstract

Quantum chemical calculations of vibrational frequencies of Stilbene were followed by the computation of the potential energy surface for the two rotors related to the single bonds. By the flexible model approach applied to the computed surface we have confirmed previous assignment of mode 37 and determined frequency of the elusive mode 48. The same analysis was performed not only for the ground, but also for the excited electronic state. The shape of the potential energy surface in So is in agreement with that of styrene and the barrier height obtained from the fitting in S1 is increased with respect to S0, as expected.

Original languageEnglish (US)
Pages (from-to)383-391
Number of pages9
JournalJournal of Molecular Structure
Volume612
Issue number2-3
DOIs
StatePublished - Jul 17 2002

Bibliographical note

Funding Information:
This work was supported by the University of Bologna (Funds ex 60%, Funds for selected topics), the Ministero dell'Università e della Ricerca Scientifica e Tecnologica, and the Consiglio Nazionale delle Ricerche.

Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.

Keywords

  • Ab initio calculations
  • Flexible model calculations
  • Large amplitude motions
  • Stilbene

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