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Updated: Jun 20, 2026

Raman and IR Spectroelectrochemical Methods as Tools to Analyze Conjugated Organic Compounds
Published on: October 12, 2018
Theoretical approaches to the calculation of Raman optical activity spectra
Kenneth Ruud1, Andreas J Thorvaldsen
1Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway. kenneth.ruud@uit.no
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.
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