Change search
ReferencesLink to record
Permanent link

Direct link
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
URN: urn:nbn:se:kth:diva-198776DOI: 10.1063/1.2716660ISI: 000245512400002ScopusID: 2-s2.0-34047276121OAI: diva2:1059022

References: (2004) Circular Dichroism: Principles and Applications, , edited by N.Berova, K.Nakanishi, and R. W.Woody (Wiley-VCH, New York; Hirst, J.D., Collella, K., Gilbert, A.T.B., (2003) J. Phys. Chem. B, 107, p. 11813; Fukuyama, T., Matsuo, K., Gekko, K., (2005) J. Phys. Chem. A, 109, p. 6928; Barron, L.D., (2004) Molecular Light Scattering and Optical Activity, , Cambridge University Press, Cambridge; Hansen, A.E., Bouman, T.D., (1985) J. Am. Chem. Soc., 107, p. 4828; Pedersen, T.B., Hansen, A.E., (1995) Chem. Phys. Lett., 246, p. 1; Pedersen, T.B., Koch, H., (2000) J. Chem. Phys., 112, p. 2139; Diedrich, C., Grimme, S., (2003) J. Phys. Chem. A, 107, p. 2524; Grimme, S., (1996) Chem. Phys. Lett., 259, p. 128; Autschbach, J., Jorge, F.E., Ziegler, T., (2003) Inorg. Chem., 42, p. 2867; Pecul, M., Ruud, K., Helgaker, T., (2004) Chem. Phys. Lett., 388, p. 110; Pedersen, T.B., Koch, H., Ruud, K., (1999) J. Chem. Phys., 110, p. 2883; Norman, P., Ruud, K., Helgaker, T., (2004) J. Chem. Phys., 120, p. 5027; Polavarapu, P.L., (2005) J. Phys. Chem. A, 109, p. 7013; Grimme, S., Furche, F., Ahlrichs, R., (2002) Chem. Phys. Lett., 361, p. 321; Autschbach, J., Jensen, L., Schatz, G.C., Tse, Y.C.E., Krykunov, M., (2006) J. Phys. Chem. A, 110, p. 2461; Helgaker, T., Ruud, K., Bak, K.L., Jørgensen, P., Olsen, J., (1994) Faraday Discuss., 99, p. 165; Norman, P., Bishop, D.M., Aa., J.J.H., Oddershede, J., (2001) J. Chem. Phys., 115, p. 10323; Norman, P., Bishop, D.M., Aa. Jensen, H.J., Oddershede, J., (2005) J. Chem. Phys., 123, p. 194103; Krykunov, M., Kundrat, M.D., Autschbach, J., (2006) J. Chem. Phys., 125, p. 194110; Polavarapu, P.L., (1997) Mol. Phys., 91, p. 551; Norman, P., Jiemchooroj, A., Sernelius, B.E., (2003) J. Chem. Phys., 118, p. 9167; Jiemchooroj, A., Norman, P., Sernelius, B.E., (2005) J. Phys. Chem., 123, p. 124312; Norman, P., Jiemchooroj, A., Sernelius, B.E., (2004) J. Comput. Methods Sci. Eng., 4, p. 321; Jiemchooroj, A., Norman, P., Sernelius, B.E., (2006) J. Phys. Chem., 125, p. 124306; Ekström, U., Norman, P., (2006) Phys. Rev. A, 74, p. 042722; Ekström, U., Norman, P., Carravetta, V., Ågren, H., (2006) Phys. Rev. Lett., 97, p. 143001; Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648; Dunning, T.H., (1989) J. Chem. Phys., 90, p. 1007; Woon, D.E., Dunning, T.H., (1993) J. Chem. Phys., 98, p. 1358; Woon, D.E., Dunning, T.H., (1994) J. Chem. Phys., 100, p. 2975; Schäfer, A., Horn, H., Ahlrichs, R., (1992) J. Chem. Phys., 97, p. 2571; Hehre, W.J., Ditchfield, R., Pople, J.A., (1972) J. Chem. Phys., 56, p. 2257; (2005) DALTON, Release 2.0, ,; Bak, K.L., Hansen, A.E., Ruud, K., Helgaker, T., Olsen, J., Jørgensen, P., (1995) Theor. Chim. Acta, 90, p. 441; Petrovic, A.G., Polavarapu, P.L., Drabowicz, J., Zhang, Y., McConnell, O.J., Duddeck, H., (2005) Chem.-Eur. J., 11, p. 4257; Crassous, J., Rivera, J., Fender, N.S., Shu, L., Echegoyen, L., Thilgen, C., Herrmann, A., Diederich, F., (1999) Angew. Chem., Int. Ed., 38, p. 1613; Furche, F., Ahlrichs, R., (2002) J. Am. Chem. Soc., 124, p. 3804. QC 20170118

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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Norman, P.
In the same journal
Journal of Chemical Physics
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

ReferencesLink to record
Permanent link

Direct link