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Spectroscopic parametrization of the method of PNDO

  • Optics and Spectroscopy
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Abstract

Special spectroscopic parameterization of the semiempirical PNDO method for calculating the spectral characteristics of polyatomic heterocyclic molecules is proposed. The parameters are calibrated according to the experimental absorption spectra, photoelectronic spectra, and the dipole moments of benzene and its derivatives.

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Authors and Affiliations

  1. V. D. Kuznetsov Siberian Physicotechnical Institute at Tomsk State University, USSR

    V. Ya. Artyukhov & A. I. Galeeva

Authors
  1. V. Ya. Artyukhov
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  2. A. I. Galeeva
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Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 96–100, November, 1986.

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Artyukhov, V.Y., Galeeva, A.I. Spectroscopic parametrization of the method of PNDO. Soviet Physics Journal 29, 949–952 (1986). https://doi.org/10.1007/BF00898453

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  • DOI: https://doi.org/10.1007/BF00898453

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