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.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry