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A new way of analyzing vibrational spectra: II. Comparison of internal mode frequencies
Department of Theoretical Chemistry, Göteborg University.
Department of Theoretical Chemistry, Göteborg University.
1998 (Engelska)Ingår i: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 67, nr 1, s. 11-27Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

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

Ort, förlag, år, upplaga, sidor
1998. Vol. 67, nr 1, s. 11-27
Identifikatorer
URN: urn:nbn:se:ltu:diva-13758Lokalt ID: d0ce1a2c-873e-4851-a624-af8abeb535a2OAI: oai:DiVA.org:ltu-13758DiVA, id: diva2:986711
Anmärkning
Upprättat; 1998; 20130312 (andbra)Tillgänglig från: 2016-09-29 Skapad: 2016-09-29 Senast uppdaterad: 2017-11-24Bibliografiskt granskad

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