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Some aspects of scaling factor calculations for quantum-mechanical molecular force fields

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Abstract

Stages of the scaling procedure for correcting molecular force fields obtained in rough quantum chemical calculations are discussed. The procedure includes selection of the number of scaling factors and their determination using experimental vibration frequencies of isotopomers and related molecules. It is stated that the difference in anharmonicity corrections for light molecules and their heavy analogs is to be taken into account along with possible errors in vibration frequency assignments of both isotopomers and more complex related molecules.

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Authors and Affiliations

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

    Yu. N. Panchenko

  2. Philadelphia University, USA

    Ch. W. Bock

  3. Brussels Free University, Belgium

    G. R. De Maré

Authors
  1. Yu. N. Panchenko
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  2. Ch. W. Bock
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  3. G. R. De Maré
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Additional information

Original Russian Text Copyright © 2005 by Yu. N. Panchenko, Ch. W. Bock, and G. R. De Maré

__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 46, No. 1, pp. 53–62, January–February, 2005.

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Panchenko, Y.N., Bock, C.W. & De Maré, G.R. Some aspects of scaling factor calculations for quantum-mechanical molecular force fields. J Struct Chem 46, 49–58 (2005). https://doi.org/10.1007/s10947-006-0008-2

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  • DOI: https://doi.org/10.1007/s10947-006-0008-2

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