A new way of analyzing vibrational spectra. III. Characterization of normal vibrational modes in terms of internal vibrational modes

Abstract

The concept of characterizing normal vibrational modes l in terms of m internal vibrational modes v typical of molecular fragments or structural subunits is n developed. Essential for this concept is the amplitude A that provides the basis for a nm quantitative comparison of modes l and v and, by this, facilitates the extraction of m n chemical information out of vibrational spectra. Twelve possibilities of defining amplitude . .