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Matteo Tommasini, Giovanna Longhi, Sergio Abbate and Giuseppe Zerbi Theoretical investigation and computational evaluation of overtone and combination features in resonance Raman spectra of polyenes and carotenoids Journal of Raman Spectroscopy 45

Version of Record online: 2 JAN 2014 | DOI: 10.1002/jrs.4415

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We review the theory for overtones and combinations in resonant Raman spectroscopy introduced by Nafie et al. in 1971, and we apply it to β-carotene with the support of density functional theory calculations. Comparison with experimental results obtained by Tasumi's group in 1994 is provided. The theory here presented allows a prompt evaluation of resonant Raman intensities with presently available quantum chemistry tools.

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