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

Konkoli, Zoran (author): Department of Theoretical Chemistry, University of Göteborg, Kemigården 3, S-41296 Göteborg, Sweden

Larsson, J. Andreas (author): Department of Theoretical Chemistry, University of Göteborg, Kemigården 3, S-41296 Göteborg, Sweden

Cremer, Dieter (author): Department of Theoretical Chemistry, University of Göteborg, Kemigården 3, S-41296 Göteborg, Sweden

(creator_code:org_t)

1998
1998
English.
In: International Journal of Quantum Chemistry. - 0020-7608 .- 1097-461X. ; 67:1, s. 11-27

Related links:: https://urn.kb.se/re...; show more...; https://doi.org/10.1...; show less...

Abstract Subject headings

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 φ n since they are not localized in φ n and their definition leads to 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 way on the set of internal parameters. This is shown for HF/6-31G(d, p) vibrational frequencies of ethene, dichloroethene, benzene, the cyclooctatetraene dication, benzocyclobutadiene, and some of their isotopomers

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