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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U2 - 10.1080/00268976.2011.611479
DO - 10.1080/00268976.2011.611479
M3 - Article
AN - SCOPUS:84857000317
VL - 109
SP - 2111
EP - 2130
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 17-18
ER -