Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions
2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 120, no 11, 5027-5035 p.Article in journal (Refereed) Published
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--(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.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-45796DOI: 10.1063/1.1647515OAI: oai:DiVA.org:liu-45796DiVA: diva2:266692