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

Konkoli, ZoranDepartment of Theoretical Chemistry, University of Göteborg, Kemigården 3, S-41296 Göteborg, Sweden (författare)

Upprättat; 1998; 20130312 (andbra)
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

Larsson, J. AndreasDepartment of Theoretical Chemistry, University of Göteborg, Kemigården 3, S-41296 Göteborg, Sweden(Swepub:ltu)landar (författare)
Cremer, DieterDepartment of Theoretical Chemistry, University of Göteborg, Kemigården 3, S-41296 Göteborg, Sweden (författare)
Department of Theoretical Chemistry, University of Göteborg, Kemigården 3, S-41296 Göteborg, Sweden (creator_code:org_t)

Ingår i:International Journal of Quantum Chemistry67:1, s. 11-270020-76081097-461X

Av författaren/redakt...: Konkoli, Zoran; Larsson, J. Andr ...; Cremer, Dieter

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