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Theoretical approaches to the calculation of Raman optical activity spectra
Author(s) -
Ruud Kenneth,
Thorvaldsen Andreas J.
Publication year - 2009
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.20777
Subject(s) - raman optical activity , raman spectroscopy , chemistry , atomic orbital , ab initio , spectral line , optical spectra , ab initio quantum chemistry methods , computational chemistry , field (mathematics) , gauge (firearms) , molecular physics , quantum mechanics , physics , molecule , mathematics , organic chemistry , pure mathematics , electron , archaeology , history
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.