✦ LIBER ✦

A new way of analyzing vibrational spectra. II. Comparison of internal mode frequencies

✍ Scribed by Zoran Konkoli; J. Andreas Larsson; Dieter Cremer

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 293 KB
Volume: 67
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)67:1<11::aid-qua2>3.0.co;2-1

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✦ Synopsis

Adiabatic internal frequencies are compared with c-vector frequencies and intrinsic frequencies. It is shown that c-vector modes are not suitable to characterize molecular fragments since they are not localized in and their definition leads to n n unreasonable frequency values. Intrinsic frequencies suffer from a strong dependence on the set of internal parameters chosen to describe the geometry of the molecule. Apart from this, they represent averaged frequencies, for which mass effects and electronic effects are not properly separated. Adiabatic frequencies are based on a dynamic principle, separate properly mass effects and electronic effects and do not depend in any Ž . way on the set of internal parameters. This is shown for HFr6-31G d, p vibrational frequencies of ethene, dichloroethene, benzene, the cyclooctatetraene dication, benzocyclobutadiene, and some of their isotopomers.

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