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Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. KTH, School of Computer Science and Communication (CSC), Centres, Centre for High Performance Computing, PDC.
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2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 141, no 13, 134107- p.Article in journal (Refereed) Published
Abstract [en]

We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans and 11-cis isomers of retinal at the Hartree-Fock (HF) and density-functional levels of theory, also allowing us to explore the sensitivity of the hyper-Raman spectra on the geometrical characteristics of these structurally related molecules. We show that the HF results, using B3LYP-calculated vibrational frequencies and force fields, reproduce the experimental data for all-trans-retinal well, and that electron correlation effects are of minor importance for the hyper-Raman intensities.

Place, publisher, year, edition, pages
2014. Vol. 141, no 13, 134107- p.
National Category
Other Chemistry Topics Atom and Molecular Physics and Optics
URN: urn:nbn:se:kth:diva-156453DOI: 10.1063/1.4896606ISI: 000343872800011ScopusID: 2-s2.0-84907835031OAI: diva2:767490

QC 20141201

Available from: 2014-12-01 Created: 2014-11-28 Last updated: 2014-12-01Bibliographically approved

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Bast, Radovan
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Theoretical Chemistry and BiologyCentre for High Performance Computing, PDC
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