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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...
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Published in: | The Journal of chemical physics 2015-02, Vol.142 (6), p.064315-064315 |
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container_end_page | 064315 |
container_issue | 6 |
container_start_page | 064315 |
container_title | The Journal of chemical physics |
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creator | Obaid, R Leibscher, M |
description | 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. |
doi_str_mv | 10.1063/1.4907405 |
format | article |
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The method is based on the correlation between the point group of the molecule at highly symmetric configurations and the molecular symmetry group. 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source | American Institute of Physics (AIP) Publications; American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list) |
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 |
title | A molecular symmetry analysis of the electronic states and transition dipole moments for molecules with two torsional degrees of freedom |
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