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Transfer of force constants and scaling factors in vibrational problems

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Abstract

This paper discusses the predictive abilities of the methods of force constant and scaling factor transfer to the force fields of related molecules in solving vibrational problems for the latter. It is noted that the method of scaling the quantum mechanical force fields and transferring the scaling factors is preferable. The vibrational spectra of the rotational isomers of butadiene-1,3 are considered as an example. The vibrational frequency assignments are tested using a matrix analogous to the Duschinsky matrix.

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Authors and Affiliations

  1. M. V. Lomonosov Moscow State University, Russia

    Yu. N. Panchenko

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  1. Yu. N. Panchenko
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Panchenko, Y.N. Transfer of force constants and scaling factors in vibrational problems. J Struct Chem 40, 451–455 (1999). https://doi.org/10.1007/BF02700644

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  • DOI: https://doi.org/10.1007/BF02700644

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