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- W2041036781 abstract "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 ϕn since they are not localized in ϕn 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. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 11–27, 1998" @default.
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- W2041036781 date "1998-01-01" @default.
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- W2041036781 title "A new way of analyzing vibrational spectra. II. Comparison of internal mode frequencies" @default.
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- W2041036781 doi "https://doi.org/10.1002/(sici)1097-461x(1998)67:1<11::aid-qua2>3.0.co;2-1" @default.
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