Citation: LI Xiao-Yan, LIU Qun, ZHENG Shi-Jun, MENG Ling-Peng. Mechanisms and Kinetics of the HOSO+NO Reaction[J]. Acta Physico-Chimica Sinica, ;2011, 27(03): 564-570. doi: 10.3866/PKU.WHXB20110308 shu

Mechanisms and Kinetics of the HOSO+NO Reaction

1.
College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016, P. R. China

Received Date: 20 September 2010
Available Online: 27 January 2011
Fund Project: 国家自然科学基金(20973053, 20771033, 20801017) (20973053, 20771033, 20801017) 河北省自然科学基金(B2010000371, B2011205058) (B2010000371, B2011205058) 河北省教育厅基金(2009137) (2009137)河北师范大学基金(L2008B06, L2009Y06)资助项目 (L2008B06, L2009Y06)

The mechanism of the reaction between HOSO and NO was investigated at the B3LYP/6-311++G(d,p) level of theory. The geometries of the reactants, intermediates, transition states, and products were optimized. The intrinsic reaction coordinates (IRC) were traced and the connecting relationship between the transition states and the reactants, products were confirmed. The single point energies of the species were corrected at the CCSD(T) /6-311++G(d,p) level of theory. The reaction rate constants were calculated over a temperature range of 200-3000 K using classical transition state theory (TST) and canonical vibration transition state theory (CVT) combined with a small-curvature tunneling (SCT) correction. The results showed that the HOSO+NO reaction occurs in both the singlet and triplet reaction channels. The singlet reaction channel is dominant, and HNO and SO₂ are the main products. The chemical bond changes in the main reaction channel were analyzed by a topological analysis of the electron density.
- HOSO,
- Reaction mechanism,
- Rate constant,
- Topological analysis of electron density
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