Vibrational matrix shift simulations of SO2 in rare gases: importance of many-body effects
Publication type: Journal Article
Publication date: 1992-10-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 01661280
Biochemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
Abstract It is shown that a pair interaction potential approximation fails to reproduce the experimental tendencies in vibrational shifts for SO2 in solid rare gases matrices of Ar, Kr, and Xe. Various approximations within a finite-size cluster model have been tested to estimate frequency shifts in SO2. Pair potential parameters which allow reproduction of the structures of Ar-O3 and Ar-SO2 complexes lead to computed matrix shifts that are always positive and small compared to the experimental data. With the addition of the three-body interaction terms considerable improvements in calculation results are obtained.
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Krylova A. I. et al. Vibrational matrix shift simulations of SO2 in rare gases: importance of many-body effects // Journal of Molecular Structure THEOCHEM. 1992. Vol. 262. No. C. pp. 55-64.
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Krylova A. I., Stepanov N., Nemukhin A. Vibrational matrix shift simulations of SO2 in rare gases: importance of many-body effects // Journal of Molecular Structure THEOCHEM. 1992. Vol. 262. No. C. pp. 55-64.
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TY - JOUR
DO - 10.1016/0166-1280(92)85097-5
UR - https://doi.org/10.1016/0166-1280(92)85097-5
TI - Vibrational matrix shift simulations of SO2 in rare gases: importance of many-body effects
T2 - Journal of Molecular Structure THEOCHEM
AU - Krylova, A I
AU - Stepanov, N.F.
AU - Nemukhin, Alexander
PY - 1992
DA - 1992/10/01
PB - Elsevier
SP - 55-64
IS - C
VL - 262
SN - 0166-1280
ER -
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BibTex (up to 50 authors)
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@article{1992_Krylova,
author = {A I Krylova and N.F. Stepanov and Alexander Nemukhin},
title = {Vibrational matrix shift simulations of SO2 in rare gases: importance of many-body effects},
journal = {Journal of Molecular Structure THEOCHEM},
year = {1992},
volume = {262},
publisher = {Elsevier},
month = {oct},
url = {https://doi.org/10.1016/0166-1280(92)85097-5},
number = {C},
pages = {55--64},
doi = {10.1016/0166-1280(92)85097-5}
}
Cite this
MLA
Copy
Krylova, A. I., et al. “Vibrational matrix shift simulations of SO2 in rare gases: importance of many-body effects.” Journal of Molecular Structure THEOCHEM, vol. 262, no. C, Oct. 1992, pp. 55-64. https://doi.org/10.1016/0166-1280(92)85097-5.
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