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Comparison of the results of AB initio analysis and inverse vibrational problem solution for glyoxal

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Abstract

The vibration frequencies and their assignments for glyoxal conformers obtained by solving the direct vibrational problem with a scaled ab initio force field in an MP2/6-31G*//MP2-6-3IG* approximation are compared with the results of inverse vibmtional problem solution using the so-called Badger model of force field as an initial approximation. The latter approach is inapplicable to polyatomic molecules.

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Authors and Affiliations

  1. Moscow State University, Russia

    Yu. N. Panchenko

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  1. Yu. N. Panchenko
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Translated from Zhumal Struktumoi Khimii, Vol. 41, No. 1, pp. 157-163, January–February, 2000.

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Panchenko, Y.N. Comparison of the results of AB initio analysis and inverse vibrational problem solution for glyoxal. J Struct Chem 41, 129–134 (2000). https://doi.org/10.1007/BF02684738

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  • DOI: https://doi.org/10.1007/BF02684738

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