title: Reliability of computed signs and intensities for vibrational circular dichroism spectra.
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.
authors.affiliation: Institute of Chemistry, Eötvös Loránd University, Budapest, Hungary.
authors.forename: Sándor
authors.initials: S
authors.lastname: Góbi
authors.forename: Gábor
authors.initials: G
authors.lastname: Magyarfalvi