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Electronic circular dichroism spectra from the complex polarization propagator
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 126, no 13, 134102- p.Article 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

Place, publisher, year, edition, pages
2007. Vol. 126, no 13, 134102- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-12722DOI: 10.1063/1.2716660OAI: oai:DiVA.org:liu-12722DiVA: diva2:16911
Available from: 2007-11-16 Created: 2007-11-16 Last updated: 2017-12-14
In thesis
1. Long-range intermolecular dispersion forces and circular dichroism spectra from first-principles calculations
Open this publication in new window or tab >>Long-range intermolecular dispersion forces and circular dichroism spectra from first-principles calculations
2007 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This work presents first-principles calculations of long-range intermolecular dispersion energies between two atoms or molecules and of electronic circular dichroism spectra of chiral molecules. The former is expressed in terms of the C6 dipole-dipole dispersion coefficients Δε, and the latter is given in terms of the extinction coefficient. In a series of publications, the complex linear polarization propagator method has been shown to be a powerful tool to provide accurate ab initio and first-principles density functional theory results. This was the case not only for the C6 dispersion coefficients but also for the electronic circular dichroism at an arbitrary wavelength ranging from the optical to the X-ray regions of the spectrum. The selected samples for the investigation of dispersion interactions in the electronic ground state are the noble gases, n-alkanes, polyacenes, azabenzenes, alkali-metal clusters, and C60. It is found that the values of C6 for the sodium-cluster-to-fullerene interactions are well within the error bars of the experiment. The proposed method can also be used to determine dispersion energies for species in their respective excited electronic states. The C6 dispersion coefficients for the first π → π* excited state of the azabenzene molecules have been obtained with the adopted method in the multiconfiguration self-consistent field approximation. The dispersion energy of the π → π* excited state is smaller than that of the ground state. It is found that the characteristic frequencies ω1 defined in the London approximation of n-alkanes vary in a narrow range which makes it possible to construct a simple structure-to-property relationship based on the number of π-bonds for the dispersion interaction in these saturated compounds. However, this simple approach is not applicable to the interactions of the π-conjugated systems since, depending on the systems, their characteristic frequencies ω1 can vary greatly. In addition, an accomplishment of calculations of the electronic circular dichroism spectra in the near-edge X-ray absorption has been demonstrated.

Place, publisher, year, edition, pages
Institutionen för fysik, kemi och biologi, 2007. 42 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1118
Keyword
van der Waals forces, dispersion forces, dispersion coefficients, polarizability, electronic circular dichroism
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-10151 (URN)978-91-85831-41-8 (ISBN)
Public defence
2007-10-02, Planck, Fysikhuset, Campus Valla, Linköping University, Linköping, 10:15 (English)
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Available from: 2007-11-16 Created: 2007-11-16 Last updated: 2013-10-02

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Jiemchooroj, AuaypornNorman, Patrick

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