Theoretical approaches to the calculation of Raman optical activity spectra

Authors

  • Kenneth Ruud,

    Corresponding author
    1. Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway
    • Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway
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  • Andreas J. Thorvaldsen

    1. Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway
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  • Contribution to the special thematic project “Advances in Chiroptical Methods”

Abstract

In this article, we will give a brief account of the different approaches that have been presented in the literature for calculating Raman optical activity (ROA) spectra by ab initio methods. We will also outline the general structure of a self-consistent-field-based approach for analytic calculations of ROA spectra, including also contributions from London orbitals. The use of London orbitals ensures that the relevant ROA parameters are gauge origin independent. We will also give an outlook on the future of ab initio calculations of Raman optical activity spectra. Chirality 21:E54–E67, 2009. © 2009 Wiley-Liss, Inc.

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