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X-ray absorption and natural circular dichroism spectra of C84: A theoretical study using the complex polarization propagator approach
2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 128, no 23, 234304Article in journal (Refereed) Published
Abstract [en]

The x-ray absorption and circular dichroism K -edge spectra for the D2 -isomer of C84 have been determined using the complex polarization propagator method in conjunction with Kohn-Sham density functional theory. The circular dichroism spectrum is rich in details and, in comparison to the absorption spectrum, it provides a superior resolution of the electronic transitions below the ionization threshold. © 2008 American Institute of Physics.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2008. Vol. 128, no 23, 234304
Keyword [en]
Absorption, Absorption spectroscopy, Density functional theory, Electromagnetic wave absorption, Energy absorption, Optical properties, Polarization, Probability density function, X ray absorption, American Institute of Physics (AIP), Circular dichroism (DC), Circular-dichroism (CD) spectra, Complex polarization propagator, Electronic transitions, Ionization thresholds, K edge spectra, Kohn-Sham (KS) density, Natural circular dichroism (NCD), Superior resolution, X ray absorption (XAS), Dichroism
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198767DOI: 10.1063/1.2937906ISI: 000256936700012ScopusID: 2-s2.0-47249114791OAI: oai:DiVA.org:kth-198767DiVA: diva2:1059038
Note

References: Hähner, G., (2006) Chem. Soc. Rev., 35, p. 1244; Ekström, U., Norman, P., Carravetta, V., Ågren, H., (2006) Phys. Rev. Lett., 97, p. 143001; Ekström, U., Norman, P., (2006) Phys. Rev. A, 74, p. 042722; Tanaka, M., Nakagawa, K., Agui, A., Fujii, K., Yokoya, A., (2005) Phys. Scr., T, 115, p. 873; Nakagawa, K., Kaneko, F., Ohta, Y., Tanaka, M., Kitada, T., Agui, A., Fujii, F., Yamada, T., (2005) J. Electron Spectrosc. Relat. Phenom., 144-147, p. 271; Turchini, S., Zema, N., Zennaro, S., Alagna, L., Stewart, B., Peacock, R.D., Prosperi, T., (2004) J. Am. Chem. Soc., 126, p. 4532; Furche, F., Ahlrichs, R., (2002) J. Am. Chem. Soc., 124, p. 3804; Crassous, J., Rivera, J., Fender, N.S., Shu, L., Echegoyen, L., Thilgen, C., Herrmann, A., Diederich, F., (1999) Angew. Chem., Int. Ed. Engl., 38, p. 1613; Norman, P., Bishop, D.M., Jensen, H.J.Aa., Oddershede, J., (2001) J. Chem. Phys., 115, p. 10323; Norman, P., Bishop, D.M., Jensen, H.J.Aa., Oddershede, J., (2005) J. Chem. Phys., 123, p. 194103; Jiemchooroj, A., Norman, P., (2007) J. Chem. Phys., 126, p. 134102; Hehre, W., Ditchfield, R., Pople, J., (1972) J. Chem. Phys., 56, p. 2257; Yanai, T., Tew, D.P., Handy, N.C., (2004) Chem. Phys. Lett., 393, p. 51; (2005), http://www.kjemi.uio.no/software/dalton/dalton.html, DALTON, a molecular electronic structure program, Release 2.0 (2005); seePeach, M.J.G., Helgaker, T., Salek, P., Keal, T.W., Lutns, O.B., Tozer, D.J., Handy, N.C., (2006) Phys. Chem. Chem. Phys., 8, p. 558; Maxwell, A.J., Brühwiler, P.A., Arvanitis, D., Hasselström, J., Mrtensson, N., (1996) Chem. Phys. Lett., 260, p. 71; Nyberg, M., Luo, Y., Triguero, L., Pettersson, L.G.M., Ågren, H., (1999) Phys. Rev. B, 60, p. 7956; Tu, G., Rinkevicius, Z., Vahtras, O., Ågren, H., Ekström, U., Norman, P., Carravetta, V., (2007) Phys. Rev. A, 76, p. 022506; Jiemchooroj, A., Ekström, U., Norman, P., (2007) J. Chem. Phys., 127, p. 165104. QC 20170118

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

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