Reply Ab initio vibrational raman spectra of small ring molecules: Examples that warrant reevaluation of a scaling theme

Abstract

Ab initio vibrational Raman spectra predicted at the SCF level are found to be in extremely good agreement with the experimental Raman spectra for several ring molecules. In some cases the comparison between the ab initio and experimental Raman spectra is better than the comparison between the corresponding vibrational absorption spectra. These observations may convince readers that ab initio calculations at the SCF level can provide satisfactory Raman spectra. These studies also suggest that, even though the ab initio frequencies are higher than experimental frequencies, it is not necessary to scale the ab initio force constants with multiple scale factors to achieve satisfactory correlation between the ab initio and experimental Raman spectra, for the molecules investigated.