Interconversion Pathways of the Protonated β-Ionone Schiff Base: An Ab Initio Molecular Dynamics Study

Frank Terstegen, Emily A. Carter, Volker Buss

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

Ab initio molecular dynamics at the RHF/3-21G level have been performed to study interconversion pathways (bond rotation and ring inversion) of the protonated β-ionone Schiff base. Starting with different stationary points on the Born - Oppenheimer potential energy surface, the trajectories are followed for 2100 fs. A perfunctory analysis of the reaction pathways reveals a dynamical behavior in agreement with classical expectations.

Original languageEnglish (US)
Pages (from-to)141-145
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume75
Issue number3
DOIs
StatePublished - Jan 1 1999
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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