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 symmetr...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2015-02, Vol.142 (6), p.064315-064315
Main Authors: Obaid, R, Leibscher, M
Format: Article
Language:English
Subjects:
AMPLITUDES
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
CORRELATIONS
DEGREES OF FREEDOM
DIPOLE MOMENTS
DIPOLES
Electron states
ELECTRONIC STRUCTURE
EXCITATION
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
IRREDUCIBLE REPRESENTATIONS
MOLECULES
QUINONES
Symmetry
SYMMETRY GROUPS
TORSION
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4907405