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Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions
Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 120, no 11, p. 5027-5035Article 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
American Institute of Physics (AIP), 2004. Vol. 120, no 11, p. 5027-5035
Keywords [en]
Conformations, Electromagnetic dispersion, Electromagnetic fields, Ground state, Light absorption, Light polarization, Mathematical models, Mathematical operators, Matrix algebra, Natural frequencies, Optical rotation, Probability density function, Quantum theory, Linear response functions, London atomic orbitals, Optical rotatory dispersion (ORD), Optical engineering
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198798DOI: 10.1063/1.1647515ISI: 000220225000004PubMedID: 15267368Scopus ID: 2-s2.0-1842631708OAI: oai:DiVA.org:kth-198798DiVA, id: diva2:1058928
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QC 20161222

Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2017-11-29Bibliographically approved

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