6533b82dfe1ef96bd12912b7
RESEARCH PRODUCT
On the ‘expanded local mode’ approach applied to the methane molecule: isotopic substitution CH2D2←CH4
A.l. FomchenkoOlga Vasilievna GromovaClaude LeroyElena Sergeevna BekhterevaO.n. Ulenikovsubject
010304 chemical physicsBasis (linear algebra)ChemistrySubstitution (logic)AnharmonicityBiophysicsThermodynamics010402 general chemistryCondensed Matter Physics01 natural sciences0104 chemical sciencesComputational chemistryAb initio quantum chemistry methodsSimple (abstract algebra)Simple function0103 physical sciencesMoleculePhysics::Chemical PhysicsPhysical and Theoretical ChemistryMolecular BiologyFermi Gamma-ray Space Telescopedescription
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, ωλ, anharmonic coefficients, x λμ, ro-vibrational coefficients, , different kinds of Fermi- and Coriolis-type interaction parameters) of the CH2D2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH2D2 species, the numerical results of the calculations have a very good correlation both with experimental data, and results of ab initio calculations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-09-10 | Molecular Physics |