6533b86ffe1ef96bd12ce816
RESEARCH PRODUCT
On the ‘expanded local mode’ approach applied to the methane molecule: isotopic substitutions CH3D ←CH4 and CHD3 ←CH4
Elena Sergeevna BekhterevaMartin QuackO.n. UlenikovC. LeroyA.l. FomchenkoA. G. Litvinovskayasubject
энергетические уровниChemistryOperator (physics)BiophysicsCondensed Matter PhysicsMolecular physicsSymmetry (physics)3. Good healthAb initio quantum chemistry methodsComputational chemistryIntramolecular forceгамильтонианы эффективныеKinetic isotope effectинфракрасные спектрыMoleculeизотопные эффектыPhysical and Theoretical ChemistryPerturbation theoryAxial symmetryMolecular Biologyметанdescription
Operator perturbation theory and the symmetry properties of the axially symmetric XYZ3 (C3v) type molecules are used for the determination of the spectroscopic parameters in the form of functions of structural parameters and parameters of the intramolecular potential function. Several relations between sets of spectroscopic parameters of these molecules are obtained. The ‘expanded local mode’ model and the general isotopic substitution theory are used to estimate the relations between spectroscopic parameters of CH3D and CHD3, on one hand, and with the Td symmetric isotopic species, CH4, on the other hand. Test calculations with the isotopic relations show that even without including prior information about the CH3D and CHD3 species, numerical results of calculations are in a good agreement both with experimental data and with results of ab initio calculations.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2014-06-16 |