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Electronic circular dichroism spectra from the complex polarization propagator
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 126, no 13, 134102Article in journal (Refereed) Published
Abstract [en]

The complex linear polarization propagator approach has been applied to the calculation of electronic circular dichroism spectra of 3R -chloro-1-butyne, 3R -methylcyclopentanone, 3S -methylcyclohexanone, 4R -1,1-dimethyl-[3]-(1,2) ferrocenophan-2-on, S-3,3, 3′, 3′ -tetramethyl- 1, 1′ -spirobi[3H,2,1]-benzoxaselenole, and the fullerene C84. Using time-dependent Kohn-Sham density functional theory, it is shown that a direct and efficient evaluation of the circular dichroism spectrum can be achieved. The approach allows for the determination of the circular dichroism at an arbitrary wavelength thereby, in a common formulation and implementation, covering the visible, ultraviolet, and x-ray regions of the spectrum. In contrast to traditional methods, the entire manifold of excited states is taken into account in the calculation of the circular dichroism at a given wavelength. © 2007 American Institute of Physics.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2007. Vol. 126, no 13, 134102
Keyword [en]
Density functional theory, Polarization, Spectrum analysis, Ultraviolet radiation, Wavelength, X rays, Arbitrary wavelength, Electronic circular dichroism spectra, Linear polarization propagators, Polarization propagators, Dichroism
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198776DOI: 10.1063/1.2716660ISI: 000245512400002ScopusID: 2-s2.0-34047276121OAI: oai:DiVA.org:kth-198776DiVA: diva2:1059022
Note

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Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-01-18Bibliographically approved

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