Issue 13, 2014

On the gas-phase reaction between SO2 and O2(H2O)0–3 clusters – an ab initio study

Abstract

We present an ab initio investigation of the gas-phase reaction between SO2 and a O2(H2O)n molecular cluster, n = 0–3. The associative product cluster, O2SO2(H2O)n, is formed with high energy gain although the binding energies decrease with increasing hydration. About 54 kcal mol−1 may be gained by isomerization of O2SO2(H2O)n to the sulfate radical, SO4(H2O)n, but a high energy barrier separates the two states. Although the isomerization is catalysed by the presence of a second SO2 molecule, the formation of SO4(H2O)nvia O2(H2O)n and SO2 is found to be negligible under atmospheric conditions. At thermal equilibration at 298.15 K and 50% relative humidity the end products are mainly O2SO2 and O2SO2(H2O)1.

Graphical abstract: On the gas-phase reaction between SO2 and O2−(H2O)0–3 clusters – an ab initio study

Supplementary files

Article information

Article type
Paper
Submitted
07 Nov 2013
Accepted
28 Jan 2014
First published
19 Feb 2014

Phys. Chem. Chem. Phys., 2014,16, 5987-5992

Author version available

On the gas-phase reaction between SO2 and O2(H2O)0–3 clusters – an ab initio study

N. T. Tsona, N. Bork and H. Vehkamäki, Phys. Chem. Chem. Phys., 2014, 16, 5987 DOI: 10.1039/C3CP54715A

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