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Verfasst von:Hodecker, Manuel [VerfasserIn]   i
 Dreuw, Andreas [VerfasserIn]   i
Titel:Simulation of vacuum UV absorption and electronic circular dichroism spectra of methyl oxirane
Titelzusatz:the role of vibrational effects
Verf.angabe:Manuel Hodecker, Malgorzata Biczysko, Andreas Dreuw, and Vincenzo Barone
Umfang:14 S.
Fussnoten:Gesehen am 04.12.2016
Titel Quelle:Enthalten in: Journal of chemical theory and computation
Jahr Quelle:2016
Band/Heft Quelle:12(2016), 6, S. 2820-2833
ISSN Quelle:1549-9626
Abstract:Vibrationally resolved one-photon absorption and electronic circular dichroism spectra of (R)-methyl oxirane were calculated with different electronic and vibronic models selecting, through an analysis of the convergence of the results, the best compromise between reliability and computational cost. Linear-response TD-DFT/CAM-B3LYP/SNST electronic computations in conjunction with the simple vertical gradient vibronic model were chosen and employed for systematic comparison with the available experimental data. Remarkable agreement between simulated and experimental spectra was achieved for both one-photon absorption and circular dichroism concerning peak positions, relative intensities, and general spectral shapes considering the computational efficiency of the chosen theoretical approach. The significant improvement of the results with respect to smearing of vertical electronic transitions by phenomenological Gaussian functions and the possible inclusion of solvent effects by polarizable continuum models at a negligible additional cost paves the route toward the simulation and analysis of spectral shapes of complex molecular systems in their natural environment.
DOI:doi:10.1021/acs.jctc.6b00121
URL:Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.

Verlag: http://dx.doi.org/10.1021/acs.jctc.6b00121
 DOI: https://doi.org/10.1021/acs.jctc.6b00121
Datenträger:Online-Ressource
Sprache:eng
K10plus-PPN:1565971973
Verknüpfungen:→ Zeitschrift

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