Abstract
Ab initio UHF and MP2 calculations have been used to characterize the relative stabilities, equilibrium geometries, and harmonic frequencies of the intermediates involved in the H+SO 2 reaction. Calculations for the entrance channel potentials at the MP2/DZP level of theory indicate pure repulsion for planar attack ( 2A′ surface) by the H atom on the S atom of SO 2 and an 11 kcal/mol barrier to the nonplanar ( 2A″ surface) attack. Much larger barriers are predicted for the formation of the HOSO adducts on this surface. Implications to experiments involving the reaction of SO 2 with translationally hot H atoms are discussed.
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.
