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A new way of analyzing vibrational spectra: IV. Application and testing of adiabatic modes within the concept of the characterization of normal modes
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. 41-44Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The CNM (characterization of normal modes) method for extracting chemical information out of vibrational spectra is tested for vibrational spectra of molecules with relatively strong or relatively weak coupling between internal vibrational modes. Symmetry, parameter set stability, and frequency uncertainty tests are applied to check whether internal vibrational modes, internal mode frequencies, and amplitudes Script A sign nμ comply with symmetry, are independent of the set of internal parameters ζ n used to describe molecular geometry or fulfill a Lorentzian correlation between amplitudes Script A sign nμ and frequency differences Δω nμ = ω n - ω μ. In all cases considered, amplitudes Script A sign nμ based on adiabatic internal modes and mass or force constant matrices as metric O are superior to any other definition of amplitude. They represent the basic elements of the new CNM method that leads to chemically reasonable results and presents a new way of extracting chemical information out of vibrational spectra. A number of deficiencies of the potential energy distribution (PED) analysis is discussed

Ort, förlag, år, upplaga, sidor
1998. Vol. 67, nr 1, s. 41-44
Identifikatorer
URN: urn:nbn:se:ltu:diva-15265Lokalt ID: ec40f738-d3a8-4065-9a62-57da7c3997b1OAI: oai:DiVA.org:ltu-15265DiVA, id: diva2:988239
Anmärkning
Upprättat; 1998; 20130312 (andbra)Tillgänglig från: 2016-09-29 Skapad: 2016-09-29 Senast uppdaterad: 2017-11-24Bibliografiskt granskad

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