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Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra.
Journal article

Relevance of the electric-dipole--electric-quadrupole contribution to Raman optical activity spectra.

  • Luber S Laboratorium für Physikalische Chemie, ETH Zürich, Wolfgang-Pauli-Strasse 10, CH-8093 Zürich, Switzerland.
  • Herrmann C
  • Reiher M
  • 2008-01-29
Published in:
  • The journal of physical chemistry. B. - 2008
English We examine the importance of the electric-dipole--electric-quadrupole polarizability tensor in the intensity theory of Raman optical activity (ROA) spectra. Using density functional theory, ROA spectra of organic cyclic compounds, alanine, oligoalanines, and examples from the literature are analyzed in detail, and a statistical investigation is performed. It is found that the contribution of the electric-dipole--electric-quadrupole tensor is often small, except for some special cases that involve C-H stretching vibrations.
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  • English
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https://sonar.ch/global/documents/191084
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