Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 2529-2556 |
| Number of pages | 28 |
| Journal | Molecular Physics |
| Volume | 112 |
| Issue number | 19 |
| DOIs | |
| Publication status | Published - 2 Oct 2014 |
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Keywords
- Effective Hamiltonians
- Energy levels
- Infrared spectra
- Isotope effects
- Methane
ASJC Scopus subject areas
- Biophysics
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry
Cite this
On the 'expanded local mode' approach applied to the methane molecule : Isotopic substitutions CH3D ←cH4 and CHD3 ←cH4. / Ulenikov, O. N.; Bekhtereva, E. S.; Fomchenko, Anna Leonidovna; Litvinovskaya, A. G.; Leroy, C.; Quack, M.
In: Molecular Physics, Vol. 112, No. 19, 02.10.2014, p. 2529-2556.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - On the 'expanded local mode' approach applied to the methane molecule
T2 - Isotopic substitutions CH3D ←cH4 and CHD3 ←cH4
AU - Ulenikov, O. N.
AU - Bekhtereva, E. S.
AU - Fomchenko, Anna Leonidovna
AU - Litvinovskaya, A. G.
AU - Leroy, C.
AU - Quack, M.
PY - 2014/10/2
Y1 - 2014/10/2
N2 - 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.
AB - 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.
KW - Effective Hamiltonians
KW - Energy levels
KW - Infrared spectra
KW - Isotope effects
KW - Methane
UR - http://www.scopus.com/inward/record.url?scp=84908044325&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84908044325&partnerID=8YFLogxK
U2 - 10.1080/00268976.2014.912360
DO - 10.1080/00268976.2014.912360
M3 - Article
AN - SCOPUS:84908044325
VL - 112
SP - 2529
EP - 2556
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 19
ER -