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

Journal Article · Sat Feb 14 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4907405· OSTI ID:22416116

Obaid, R. ^[1]

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1. Institut für Theoretische Chemie, Universität Wien, Währinger Straße 17, 1090 Vienna (Austria)

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.

• OSTI ID: 22416116
• Journal Information: Journal of Chemical Physics, Vol. 142, Issue 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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