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

Результат исследований: Материалы для журналаСтатья

11 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаАнглийский
Страницы (с-по)2111-2130
Число страниц20
ЖурналMolecular Physics
Том109
Номер выпуска17-18
DOI
СостояниеОпубликовано - 10 сен 2011

ASJC Scopus subject areas

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

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