Weak interactions between air pollutant: CO – SO2 case study

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The 3rd Japan-Czech-Slovak Joint Symposium for Theoretical/Computational Chemistry
P-2
Weak interactions between air pollutants: CO – SO2 case study
Šimon Budzák1, Ivan Černušák2 and Miroslav Medveď1
1
Department of Chemistry, Faculty of Natural Sciences, Matej Bel University,
Tajovského 40, SK-97400 Banská Bystrica, Slovakia, [email protected],
[email protected]
2
Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius
University, Mlynská dolina, SK-842 15 Bratislava, Slovakia, [email protected]
Carbon monoxide and sulphur dioxide belong to important air pollutants. They
constitute substantial part of the fuel emissions, represent non-negligible part of the cigarettesmoke and are also present in volcanic gases. In this contribution we investigate the intrinsic
interaction of SO2 with CO since it may be important in catalytic reduction of sulphur dioxide
[1].
Weak interactions in dimer SO2…CO were studied with standard ab initio methods,
including MP2, DFT, DFT-D and CCSD(T) method, using augmented correlation corrected
polarized series of basis sets. Interaction energy and its components, vibrational spectra and
dipole moments for local minima were computed. In the most stable conformation there is a
weak bond between carbon and sulphur atoms and the binding energy between CO and SO2
molecules amounts to ~8 kJ/mol. It was found that the shift in CO stretching vibration
(compared to isolated carbon monoxide) strongly depends on the orientation of CO molecule
in the complex.
Reference
[1]
J. G. I. Bazes, L.S. Caretto, K. Nobe, Ind. Eng. Chem. Prod. Res. Dev., 14, 264
(1975).
60
The 3rd Japan-Czech-Slovak Joint Symposium for Theoretical/Computational Chemistry
P-2
3.368 Å
1.138 Å
1.451 Å
168.4°
119.4°
This work has been supported by Slovak Grant Agency VEGA (grant 1/0428/09).
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