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Analytic calculations of hyper-Raman spectra from density functional theory hyperpolarizability gradients
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi. KTH, Skolan för datavetenskap och kommunikation (CSC), Centra, Parallelldatorcentrum, PDC.
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2014 (engelsk)Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 141, nr 13, s. 134107-Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2014. Vol. 141, nr 13, s. 134107-
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URN: urn:nbn:se:kth:diva-156453DOI: 10.1063/1.4896606ISI: 000343872800011Scopus ID: 2-s2.0-84907835031OAI: oai:DiVA.org:kth-156453DiVA, id: diva2:767490
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QC 20141201

Tilgjengelig fra: 2014-12-01 Laget: 2014-11-28 Sist oppdatert: 2017-12-05bibliografisk kontrollert

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