Sulfur atom exchange in the reaction of SH radicals with S atoms

摘要

The structural and energetic properties of the HSS -> SSH transition state are examined using the single and double coupled-cluster method. The energy change for the isomerization reaction is estimated to be 31.7 +/- 1 kcal mol(-1). The results suggest that the reaction between SH radicals and S atoms should isotopically exchange because the isomerization barrier is significantly less than the S-S bond dissociation energy in the HSS radical. (c) 2007 American Institute of Physics.