On the determination of spectroscopic constants as functions of intramolecular parameters

Abstract

The symmetrised form of the operator Van Vleck perturbation theory is considered (the irreducible tensorial set theory is used as the mathematical basis of this consideration). General formulae which define spectroscopic rotational, centrifugal and resonance constants of molecules as functions of reduced matrix elements of vibrational operators are obtained. Algorithms for the ES-1055 computer have been derived on the basis of the formulae obtained, and a system of analytical calculations using the language 'REDUCE' has been created. The dyad and pentad of the CH₄-type molecule are considered for illustration. Formulae are obtained which connect spectroscopic and intramolecular constants not only for isolated but also for interacting vibrational states.

Original language	English
Article number	009
Pages (from-to)	997-1015
Number of pages	19
Journal	Journal of Physics B: Atomic, Molecular and Optical Physics
Volume	22
Issue number	7
DOIs	https://doi.org/10.1088/0953-4075/22/7/009
Publication status	Published - 1989

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Physics and Astronomy(all)

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10.1088/0953-4075/22/7/009

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Cheglokov, A. E., Ulenikov, O. N., Zhilyakov, A. S., Cherepanov, V. N., Makushkin, Y. S., & Malikova, A. B. (1989). On the determination of spectroscopic constants as functions of intramolecular parameters. Journal of Physics B: Atomic, Molecular and Optical Physics, 22(7), 997-1015. [009]. https://doi.org/10.1088/0953-4075/22/7/009

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abstract = "The symmetrised form of the operator Van Vleck perturbation theory is considered (the irreducible tensorial set theory is used as the mathematical basis of this consideration). General formulae which define spectroscopic rotational, centrifugal and resonance constants of molecules as functions of reduced matrix elements of vibrational operators are obtained. Algorithms for the ES-1055 computer have been derived on the basis of the formulae obtained, and a system of analytical calculations using the language 'REDUCE' has been created. The dyad and pentad of the CH4-type molecule are considered for illustration. Formulae are obtained which connect spectroscopic and intramolecular constants not only for isolated but also for interacting vibrational states.",

author = "Cheglokov, {A. E.} and Ulenikov, {O. N.} and Zhilyakov, {A. S.} and Cherepanov, {V. N.} and Makushkin, {Y. S.} and Malikova, {A. B.}",

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T1 - On the determination of spectroscopic constants as functions of intramolecular parameters

AU - Cheglokov, A. E.

AU - Ulenikov, O. N.

AU - Zhilyakov, A. S.

AU - Cherepanov, V. N.

AU - Makushkin, Y. S.

AU - Malikova, A. B.

PY - 1989

Y1 - 1989

N2 - The symmetrised form of the operator Van Vleck perturbation theory is considered (the irreducible tensorial set theory is used as the mathematical basis of this consideration). General formulae which define spectroscopic rotational, centrifugal and resonance constants of molecules as functions of reduced matrix elements of vibrational operators are obtained. Algorithms for the ES-1055 computer have been derived on the basis of the formulae obtained, and a system of analytical calculations using the language 'REDUCE' has been created. The dyad and pentad of the CH4-type molecule are considered for illustration. Formulae are obtained which connect spectroscopic and intramolecular constants not only for isolated but also for interacting vibrational states.

AB - The symmetrised form of the operator Van Vleck perturbation theory is considered (the irreducible tensorial set theory is used as the mathematical basis of this consideration). General formulae which define spectroscopic rotational, centrifugal and resonance constants of molecules as functions of reduced matrix elements of vibrational operators are obtained. Algorithms for the ES-1055 computer have been derived on the basis of the formulae obtained, and a system of analytical calculations using the language 'REDUCE' has been created. The dyad and pentad of the CH4-type molecule are considered for illustration. Formulae are obtained which connect spectroscopic and intramolecular constants not only for isolated but also for interacting vibrational states.

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