title: A molecular symmetry analysis of the electronic states and transition dipole moments for molecules with two torsional degrees of freedom.
abstract: 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: Institut für Theoretische Chemie, Universität Wien, Währinger Straße 17, 1090 Vienna, Austria.
authors: R
authors: R
authors: Obaid
authors: Institut für Theoretische Physik, Leibniz Universität Hannover, Appelstr. 2, 30167 Hannover, Germany.
authors: M
authors: M
authors: Leibscher