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Title: A molecular symmetry analysis of the electronic states and transition dipole moments for molecules with two torsional degrees of freedom

We present a molecular symmetry analysis of electronic states and transition dipole moments for molecules which undergo large amplitude intramolecular torsions. The method is based on the correlation between the point group of the molecule at highly symmetric configurations and the molecular symmetry group. As an example, we determine the global irreducible representations of the electronic states and transition dipole moments for the quinodimethane derivative 2-[4-(cyclopenta-2,4-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-2H-1, 3-dioxole for which two torsional degrees of freedom can be activated upon photo-excitation and construct the resulting symmetry adapted transition dipole functions.
Authors:
 [1] ;  [2] ;  [3]
  1. Institut für Theoretische Chemie, Universität Wien, Währinger Straße 17, 1090 Vienna (Austria)
  2. (Country Unknown)
  3. Institut für Theoretische Physik, Leibniz Universität Hannover, Appelstr. 2, 30167 Hannover (Germany)
Publication Date:
OSTI Identifier:
22416116
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AMPLITUDES; CORRELATIONS; DEGREES OF FREEDOM; DIPOLE MOMENTS; DIPOLES; ELECTRONIC STRUCTURE; EXCITATION; IRREDUCIBLE REPRESENTATIONS; MOLECULES; QUINONES; SYMMETRY GROUPS; TORSION