Projets par an
Résumé
A general method to evaluate the Cartesian derivatives of the dipole moment and polarizability of electronic excited states is presented. This method, based on successive numerical differentiations of the dipole moment, is implemented in a locally developed package of programs called VibKit. An application to describe the vibrational signatures of the first excited state of julolidinemalononitrile in comparison to those of its ground state has been performed using time-dependent density functional theory (TDDFT). The modifications of the IR and Raman signatures are shown to be related to the delocalization of the charge density and geometry modifications upon excitation, as evidenced by the use of group coupling matrices (GCMs).
langue originale | Anglais |
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Pages (de - à) | 249-254 |
Nombre de pages | 6 |
journal | Chemical Physics Letters |
Volume | 634 |
Date de mise en ligne précoce | 14 juin 2015 |
Les DOIs | |
Etat de la publication | Publié - 29 juin 2015 |
Empreinte digitale
Examiner les sujets de recherche de « Numerical differentiation method to calculate molecular properties at ground and excited states - Application to Julolidinemalononitrile ». Ensemble, ils forment une empreinte digitale unique.Projets
- 2 Terminé
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PAI n°P7/05 - FS2: Systèmes supramoléculaires fonctionnels (PAI P7/05)
Champagne, B., De Vos, D., Van der Auweraer, M., Jérôme, C., Lazzaroni, R., Marin, G., Jonas, A., Du Prez, F., Vanderzande, D., Van Tendeloo, G., Van Speybroeck, V., NENON, S. & STAELENS, N.
1/04/12 → 30/09/17
Projet: Recherche
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Équipement
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Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique