Analytical computer calculations for vibration-rotation spectroscopy of high-symmetry polyatomic molecules

A. E. Cheglokov, O. N. Ulenikov, A. S. Zhilyakov, V. N. Cherepanov, Yu S. Makushkin, A. B. Malikova

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A method has been developed for a computer system of analytical calculations, "REDUCE", for the processing of complicated computations in perturbation theory, based on irreducible tensorial sets theory. The problem was to obtain exact analytical expressions for spectroscopic XΩ(k,γ)νΓ,νΓ constants of a high symmetry molecule up to high (third and fourth) orders of perturbation theory. The general scheme of the program package has been found to be useful for a wide range of similar problems. The obtained formulas for the XΩ(k,γ)νΓ,νΓ constants of the CH4 molecule, being of special interest, are presented as results of the program package under discussion. The necessary theoretical background is supplied.

Original languageEnglish
Pages (from-to)1-12
Number of pages12
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Issue number1
Publication statusPublished - 1 Jan 1990


ASJC Scopus subject areas

  • Engineering(all)

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