Abstract
For XY2(C2vsymmetry) molecules, the local mode method is modified on the basis of a careful analysis of the transformation coefficients lNαλand the properties of the intramolecular potential function, and an expanded local mode approach is derived. It is shown that relationships between known spectroscopic parameters, found in the spectroscopic literature, can be improved. New relationships between the centrifugal distortion coefficients are obtained. It is shown that knowledge of the centrifugal distortion coefficients of the ground vibrational state allows the possibility of predicting values of both the band centres and the spectroscopic parameters of deformational bands, even under conditions of a total absence of initial information on these deformational bands. The prediction possibility of the derived expanded local mode approach is analyzed.
| Original language | English |
|---|---|
| Pages (from-to) | 1829-1841 |
| Number of pages | 13 |
| Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |
| Volume | 52 |
| Issue number | 14 |
| DOIs | |
| Publication status | Published - 1 Jan 1996 |
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Keywords
- Intramolecular potential function
- Local mode approach
- Triatomic molecules
- Vibration-rotation spectra
- Vibrational bands
ASJC Scopus subject areas
- Analytical Chemistry
- Atomic and Molecular Physics, and Optics
- Instrumentation
- Spectroscopy
Cite this
"Expanded" local mode approach for XY2(C2v) molecules. / Ulenikov, O. N.; Tolchenov, R. N.; Zhu, Q. S.
In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 52, No. 14, 01.01.1996, p. 1829-1841.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - "Expanded" local mode approach for XY2(C2v) molecules
AU - Ulenikov, O. N.
AU - Tolchenov, R. N.
AU - Zhu, Q. S.
PY - 1996/1/1
Y1 - 1996/1/1
N2 - For XY2(C2vsymmetry) molecules, the local mode method is modified on the basis of a careful analysis of the transformation coefficients lNαλand the properties of the intramolecular potential function, and an expanded local mode approach is derived. It is shown that relationships between known spectroscopic parameters, found in the spectroscopic literature, can be improved. New relationships between the centrifugal distortion coefficients are obtained. It is shown that knowledge of the centrifugal distortion coefficients of the ground vibrational state allows the possibility of predicting values of both the band centres and the spectroscopic parameters of deformational bands, even under conditions of a total absence of initial information on these deformational bands. The prediction possibility of the derived expanded local mode approach is analyzed.
AB - For XY2(C2vsymmetry) molecules, the local mode method is modified on the basis of a careful analysis of the transformation coefficients lNαλand the properties of the intramolecular potential function, and an expanded local mode approach is derived. It is shown that relationships between known spectroscopic parameters, found in the spectroscopic literature, can be improved. New relationships between the centrifugal distortion coefficients are obtained. It is shown that knowledge of the centrifugal distortion coefficients of the ground vibrational state allows the possibility of predicting values of both the band centres and the spectroscopic parameters of deformational bands, even under conditions of a total absence of initial information on these deformational bands. The prediction possibility of the derived expanded local mode approach is analyzed.
KW - Intramolecular potential function
KW - Local mode approach
KW - Triatomic molecules
KW - Vibration-rotation spectra
KW - Vibrational bands
UR - http://www.scopus.com/inward/record.url?scp=84952877436&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84952877436&partnerID=8YFLogxK
U2 - 10.1016/S0584-8539(96)01749-7
DO - 10.1016/S0584-8539(96)01749-7
M3 - Article
AN - SCOPUS:84952877436
VL - 52
SP - 1829
EP - 1841
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
SN - 1386-1425
IS - 14
ER -