On the 'expanded local mode' approach applied to the methane molecule: Isotopic substitutions CH3D ←cH4 and CHD3 ←cH4

O. N. Ulenikov, E. S. Bekhtereva, Anna Leonidovna Fomchenko, A. G. Litvinovskaya, C. Leroy, M. Quack

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

Operator perturbation theory and the symmetry properties of the axially symmetric XYZ3 (C3v) type molecules are used for the determination of the spectroscopic parameters in the form of functions of structural parameters and parameters of the intramolecular potential function. Several relations between sets of spectroscopic parameters of these molecules are obtained. The 'expanded local mode' model and the general isotopic substitution theory are used to estimate the relations between spectroscopic parameters of CH3D and CHD3, on one hand, and with the Td symmetric isotopic species, CH4, on the other hand. Test calculations with the isotopic relations show that even without including prior information about the CH3D and CHD3 species, numerical results of calculations are in a good agreement both with experimental data and with results of ab initio calculations.

Original languageEnglish
Pages (from-to)2529-2556
Number of pages28
JournalMolecular Physics
Volume112
Issue number19
DOIs
Publication statusPublished - 2 Oct 2014

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Methane
Substitution reactions
methane
substitutes
Molecules
molecules
perturbation theory
operators
symmetry
estimates

Keywords

  • Effective Hamiltonians
  • Energy levels
  • Infrared spectra
  • Isotope effects
  • Methane

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

On the 'expanded local mode' approach applied to the methane molecule : Isotopic substitutions CH3D ←cH4 and CHD3 ←cH4. / Ulenikov, O. N.; Bekhtereva, E. S.; Fomchenko, Anna Leonidovna; Litvinovskaya, A. G.; Leroy, C.; Quack, M.

In: Molecular Physics, Vol. 112, No. 19, 02.10.2014, p. 2529-2556.

Research output: Contribution to journalArticle

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AU - Bekhtereva, E. S.

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AU - Litvinovskaya, A. G.

AU - Leroy, C.

AU - Quack, M.

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AB - Operator perturbation theory and the symmetry properties of the axially symmetric XYZ3 (C3v) type molecules are used for the determination of the spectroscopic parameters in the form of functions of structural parameters and parameters of the intramolecular potential function. Several relations between sets of spectroscopic parameters of these molecules are obtained. The 'expanded local mode' model and the general isotopic substitution theory are used to estimate the relations between spectroscopic parameters of CH3D and CHD3, on one hand, and with the Td symmetric isotopic species, CH4, on the other hand. Test calculations with the isotopic relations show that even without including prior information about the CH3D and CHD3 species, numerical results of calculations are in a good agreement both with experimental data and with results of ab initio calculations.

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