Reliability of computed signs and intensities for vibrational circular dichroism spectra

Sándor Góbi, G. Magyarfalvi

Research output: Contribution to journalArticle

44 Citations (Scopus)

Abstract

We present in detail a novel measure that improves the reliability of the assignment procedure for vibrational circular dichroism (VCD) spectra extending the useful robustness concept introduced by Nicu and Baerends. This measure enables spectroscopists to single out bands with unreliable VCD intensities that can be disregarded during analysis and determination of absolute configuration. The previously proposed robustness criterion is shown to be gauge dependent and less reliable than the one proposed here.

Original languageEnglish
Pages (from-to)16130-16133
Number of pages4
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number36
DOIs
Publication statusPublished - Sep 28 2011

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dichroism
Gages
configurations
Circular Dichroism

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Reliability of computed signs and intensities for vibrational circular dichroism spectra. / Góbi, Sándor; Magyarfalvi, G.

In: Physical Chemistry Chemical Physics, Vol. 13, No. 36, 28.09.2011, p. 16130-16133.

Research output: Contribution to journalArticle

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