Abstract
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 SO2are the main products. The chemical bond changes in the main reaction channel were analyzed by a topological analysis of the electron density.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
