Ab initio study of the (SO2)(SO2− dimer: structures involving a two-electron SO bond

✍ Scribed by Nathalie Berthe-Gaujac; Yves Jean; François Volatron

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 310 KB
• Volume: 243
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)00805-e

✦ Synopsis

The structure of the (SO2) 2 dimer involving one or two S-O bonds has been investigated by means of ab initio calculations at the PUMP4/6-31 + G*//UMP2/6-31 + G* level. Two minima with one S-O bond are found; their formation energies are in reasonable agreement with experimental data. Two bifurcated structures with two equal S-O bonds are characterized as transition states. They allow oxygen exchange in each of the S-O bound minima. The possible structure of the dimer is discussed in comparison with our previous results in which a S-S bound dimer was found.