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Ab initio vibrational analysis of hexafluoroethane C2F6

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Abstract

Quantum mechanical geometry optimizations and the calculation of vibrational frequencies of hexafluoroethane have been performed at the HF/6-31G*, MP2/6-31G*, CCSD/cc-pVDZ, and B3LYP/6-31G* levels. The force fields obtained were scaled. The necessity is stressed of carrying out the detailed analysis of the vibrational spectra of small reference molecules to determine sets of scale factors which are transferable to quantum mechanical force fields of large molecules for the purpose of predicting their vibrational spectra.

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Authors and Affiliations

  1. Brussels Free University, Belgium

    G. R. De Maré

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

    Yu. N. Panchenko

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  1. G. R. De Maré
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The article was translated by the authors.

Original Russian Text Copyright © 2006 by G. R. De Maré and Yu. N. Panchenko

__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No. 2, pp. 240–248, March–April, 2006.

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De Maré, G.R., Panchenko, Y.N. Ab initio vibrational analysis of hexafluoroethane C2F6 . J Struct Chem 47, 232–240 (2006). https://doi.org/10.1007/s10947-006-0291-y

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  • DOI: https://doi.org/10.1007/s10947-006-0291-y

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