Electronic circular dichroism spectra from the complex polarization propagator
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 126, no 13, 134102- p.Article in journal (Refereed) Published
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--(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
Place, publisher, year, edition, pages
2007. Vol. 126, no 13, 134102- p.
IdentifiersURN: urn:nbn:se:liu:diva-12722DOI: 10.1063/1.2716660OAI: oai:DiVA.org:liu-12722DiVA: diva2:16911