Vibrational frequencies of simple sulfur oxides: ab initio SQM and MCSCF calculations; comparison
1
DCMR, Ecole Polytechnique, 91128 Palaiseau Cedex, France
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Publication type: Journal Article
Publication date: 1992-11-01
scimago Q2
wos Q2
SJR: 0.439
CiteScore: 4.2
Impact factor: 2.4
ISSN: 03010104, 18734421
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
The values of the force constants and the vibrational frequencies of SO 2 and SO 3 have been computed through the scaled quantum mechanical (SQM) method and the mutliconfigurational self consistent field (MCSCF) procedure. In the SQM procedure, we have tested the good transfer of the scale factors from SO 2 to SO 3 for the normal modes which are equivalent in both molecules (i.e. all the modes, except the A″ 2 out-of-plane bending, evidently). The results obtained by the two methods for the vibrational frequencies are quite close and in good agreement with observation (namely a precision better than 4% for SO 3 ).
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Flament J., Rougeau N., Tadjeddine M. Vibrational frequencies of simple sulfur oxides: ab initio SQM and MCSCF calculations; comparison // Chemical Physics. 1992. Vol. 167. No. 1-2. pp. 53-60.
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Flament J., Rougeau N., Tadjeddine M. Vibrational frequencies of simple sulfur oxides: ab initio SQM and MCSCF calculations; comparison // Chemical Physics. 1992. Vol. 167. No. 1-2. pp. 53-60.
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TY - JOUR
DO - 10.1016/0301-0104(92)80022-n
UR - https://doi.org/10.1016/0301-0104(92)80022-n
TI - Vibrational frequencies of simple sulfur oxides: ab initio SQM and MCSCF calculations; comparison
T2 - Chemical Physics
AU - Flament, J.P
AU - Rougeau, N.
AU - Tadjeddine, M
PY - 1992
DA - 1992/11/01
PB - Elsevier
SP - 53-60
IS - 1-2
VL - 167
SN - 0301-0104
SN - 1873-4421
ER -
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BibTex (up to 50 authors)
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@article{1992_Flament,
author = {J.P Flament and N. Rougeau and M Tadjeddine},
title = {Vibrational frequencies of simple sulfur oxides: ab initio SQM and MCSCF calculations; comparison},
journal = {Chemical Physics},
year = {1992},
volume = {167},
publisher = {Elsevier},
month = {nov},
url = {https://doi.org/10.1016/0301-0104(92)80022-n},
number = {1-2},
pages = {53--60},
doi = {10.1016/0301-0104(92)80022-n}
}
Cite this
MLA
Copy
Flament, J.P, et al. “Vibrational frequencies of simple sulfur oxides: ab initio SQM and MCSCF calculations; comparison.” Chemical Physics, vol. 167, no. 1-2, Nov. 1992, pp. 53-60. https://doi.org/10.1016/0301-0104(92)80022-n.