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Possible Simplification of the Algorithm for Calculating Electronic-Vibrational Energy Levels of Polyatomic Molecules in Natural Coordinates with Averaging of the Kinetic Energy Operator

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Journal of Applied Spectroscopy Aims and scope

A simple algorithm for calculating the electronic vibrational energy levels of polyatomic molecules is proposed which is suitable for widespread practical application. This approach is based on using natural coordinates and averaging the matrix of the kinematic coefficients in the kinetic energy operator. This makes it possible to exclude the nondifferential term, which greatly complicates the mathematical procedure, from this operator.

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Authors and Affiliations

  1. Russian Academy of Sciences, V. I. Vernadskii Institute of Geochemistry and Analytic Chemistry, 119991, Moscow, Russia

    L. A. Gribov

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  1. L. A. Gribov
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Correspondence to L. A. Gribov.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 87, No. 2, pp. 334–337, March–April, 2020.

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Gribov, L.A. Possible Simplification of the Algorithm for Calculating Electronic-Vibrational Energy Levels of Polyatomic Molecules in Natural Coordinates with Averaging of the Kinetic Energy Operator. J Appl Spectrosc 87, 345–348 (2020). https://doi.org/10.1007/s10812-020-01005-2

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  • DOI: https://doi.org/10.1007/s10812-020-01005-2

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