On the 'expanded local mode' approach applied to the methane molecule: Isotopic substitution CH 2D 2 ←CH 4

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10 Citations (Scopus)

Abstract

On the basis of a compilation of the expanded local mode model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ω λ, anharmonic coefficients, x λμ, ro-vibrational coefficients, α λ βdifferent kinds of Fermi- and Coriolis-type interaction parameters) of the CH 2D 2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH 4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH 2D 2 species, the numerical results of the calculations have a very good correlation both with experimental data, and results of ab initio calculations.

Original languageEnglish
Pages (from-to)2111-2130
Number of pages20
JournalMolecular Physics
Volume109
Issue number17-18
DOIs
Publication statusPublished - 10 Sep 2011

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Methane
Substitution reactions
methane
methylidyne
substitutes
Molecules
molecules
coefficients
Set theory
set theory
harmonics
interactions

Keywords

  • deuterated methanes
  • isotopic relations
  • local mode model
  • rotational and vibrational parameters

ASJC Scopus subject areas

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

Cite this

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title = "On the 'expanded local mode' approach applied to the methane molecule: Isotopic substitution CH 2D 2 ←CH 4",
abstract = "On the basis of a compilation of the expanded local mode model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ω λ, anharmonic coefficients, x λμ, ro-vibrational coefficients, α λ βdifferent kinds of Fermi- and Coriolis-type interaction parameters) of the CH 2D 2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH 4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH 2D 2 species, the numerical results of the calculations have a very good correlation both with experimental data, and results of ab initio calculations.",
keywords = "deuterated methanes, isotopic relations, local mode model, rotational and vibrational parameters",
author = "Ulenikov, {O. N.} and Fomchenko, {Anna Leonidovna} and Bekhtereva, {E. S.} and Gromova, {O. V.} and C. Leroy",
year = "2011",
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TY - JOUR

T1 - On the 'expanded local mode' approach applied to the methane molecule

T2 - Isotopic substitution CH 2D 2 ←CH 4

AU - Ulenikov, O. N.

AU - Fomchenko, Anna Leonidovna

AU - Bekhtereva, E. S.

AU - Gromova, O. V.

AU - Leroy, C.

PY - 2011/9/10

Y1 - 2011/9/10

N2 - On the basis of a compilation of the expanded local mode model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ω λ, anharmonic coefficients, x λμ, ro-vibrational coefficients, α λ βdifferent kinds of Fermi- and Coriolis-type interaction parameters) of the CH 2D 2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH 4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH 2D 2 species, the numerical results of the calculations have a very good correlation both with experimental data, and results of ab initio calculations.

AB - On the basis of a compilation of the expanded local mode model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ω λ, anharmonic coefficients, x λμ, ro-vibrational coefficients, α λ βdifferent kinds of Fermi- and Coriolis-type interaction parameters) of the CH 2D 2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH 4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH 2D 2 species, the numerical results of the calculations have a very good correlation both with experimental data, and results of ab initio calculations.

KW - deuterated methanes

KW - isotopic relations

KW - local mode model

KW - rotational and vibrational parameters

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