Journal
CHEMICAL PHYSICS
Volume 346, Issue 1-3, Pages 212-223Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2008.01.046
Keywords
optical activity; Raman spectroscopy; density functional calculations; vibrational spectroscopy
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We present calculated vibrational Raman optical activity (ROA) spectra for the transition metal complexes Lambda-tris(acetylacetonato)cobalt(III), Lambda-tris(acetylacetonato)rhodium(III), dichloro-(6R,7S,9S,11S-(-)-sparteine)zinc(II) and Delta(delta delta delta)-tris(ethylenediaminato)cobalt(III). For this study, it was necessary to benefit from density-fitting techniques to a large extent. Necessary implementations are described and the gauge origin problem is addressed. The importance of the electric-dipole-electric-quadrupole polarizability tensor for ROA intensity differences is investigated and found to be small, especially at lower wavenumbers where no C-H stretching vibrations occur. Furthermore, the basis set and density functional dependence is examined. (C) 2008 Elsevier B.V. All rights reserved.
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