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Theoretical investigation and computational evaluation of overtone and combination features in resonance Raman spectra of polyenes and carotenoids

Authors

  • Matteo Tommasini,

    Corresponding author
    1. Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano, Milan, Italy
    2. Consorzio Interuniversitario per la Scienza e Tecnologia dei Materiali (INSTM), Unità di Ricerca del Politecnico di Milano (Dip. CMIC), Milan, Italy
    • Correspondence to: Matteo Tommasini, Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano, Piazza Leonardo da Vinci, 32, 20133 Milan, Italy.

      E-mail: matteo.tommasini@polimi.it

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  • Giovanna Longhi,

    1. Dipartimento di Medicina Molecolare e Traslazionale, Università di Brescia, Brescia, Italy
    2. C.N.I.S.M. Consorzio Interuniversitario Scienze Fisiche della Materia, c/o Università Roma 3, Rome, Italy
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  • Sergio Abbate,

    1. Dipartimento di Medicina Molecolare e Traslazionale, Università di Brescia, Brescia, Italy
    2. C.N.I.S.M. Consorzio Interuniversitario Scienze Fisiche della Materia, c/o Università Roma 3, Rome, Italy
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  • Giuseppe Zerbi

    1. Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano, Milan, Italy
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Abstract

We review the theory for overtones and combinations in resonant Raman spectroscopy introduced by Nafie, Stein and Peticolas in 1971 on the basis of time-ordered diagrams, 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. Copyright © 2014 John Wiley & Sons, Ltd.

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