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

✍ Scribed by Zoran Konkoli; Dieter Cremer

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
239 KB
Volume
67
Category
Article
ISSN
0020-7608

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✦ Synopsis

The concept of characterizing normal vibrational modes l in terms of internal vibrational modes v typical of molecular fragments or structural subunits is n developed. Essential for this concept is the amplitude A A that provides the basis for a n quantitative comparison of modes l and v and, by this, facilitates the extraction of n chemical information out of vibrational spectra. Twelve possibilities of defining amplitude Ε½ . Ε½ . A A are tested with regard to a the physical basis of the definition of A A, b the dependence of A A on the set of internal parameters chosen to describe the molecule, and Ε½ . c the amount of chemical information transferred by A A. The two most promising candidates for a generally applicable amplitude A A are based on adiabatic internal modes and a comparison of l and v with the help of mass or force constant matrix. For the n practical testing of amplitude A A, three different criteria are developed.

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