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Transition dipole moments of the Qy band in photosynthetic pigments

Name: Transition dipole moments of the Qy band in photosynthetic pigments
Keywords: Transition Dipole Moment, https://purl.org/becyt/ford/1.3, Time-Dependent Dftb, Time-Dependent Dft, Photosynthesis, https://purl.org/becyt/ford/1

descriptionPublicationkeyboard_double_arrow_right Article 01 Nov 2011 Argentina English Publisher:American Chemical Society (ACS)

Authors: Oviedo, María Belén; Sanchez, Cristian Gabriel;

handle: 11336/61733

Transition dipole moments of the Qy band in photosynthetic pigments

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Abstract

From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we calculate the Q y transition dipole moments vector direction and strength for a series of important photosynthetic pigments. We obtain good agreement with first-principles and experimental results and provide insights into the detailed nature of these excitations from the time evolving populations of molecular orbitals involved as well as correlations between pigment chemistry and dipole strength. © 2011 American Chemical Society.

Fil: Sanchez, Cristian Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina

Fil: Oviedo, María Belén. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina

Country

Argentina

Related Organizations

National Scientific and Technical Research Council
Argentina

Keywords

Transition Dipole Moment, https://purl.org/becyt/ford/1.3, Time-Dependent Dftb, Time-Dependent Dft, Photosynthesis, https://purl.org/becyt/ford/1

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