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Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway.
Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo, Norway.
2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 120, no 11, 5027-5035 p.Article in journal (Refereed) Published
Abstract [en]

The complex linear response function is extended to mixed electric-dipole-magnetic-dipole properties using London atomic orbitals which ensures gauge-origin independent properties. The optical rotation is determined by mixed electric-dipole-magnetic-dipole polarizability. The anomalous optical rotatory dispersion (ORD) spectra of chiral molecules is calculated using first-principle quantum-chemical methods when absorption is considered. This methodology of ORD is applied to hydrogen peroxide, 3R-methylcyclohexanone, 4R-1,1-dimethyl-[3]-(1,2)-ferrocenophan-2-on, and D2 isomer of C 84 fullerene.

Place, publisher, year, edition, pages
2004. Vol. 120, no 11, 5027-5035 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-45796DOI: 10.1063/1.1647515OAI: diva2:266692
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2011-01-12

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