Abstract
The mechanism and kinetics for the reaction HCHO + NO 2 → HCHO + NO 2 have been studied theoretically. The transition state and the intrinsic reaction coordinate (IRC) curve of the reaction have been calculated by using the ab initio UHF/6-31G method. The corrected barrier at the UMP2/6-31G + ZPE level is 48.20 kJ mol −1. By computing microcanonical probability fluxes at the transition state and the tunneling coefficient κ( T) through the Eckart barrier, the calculated values of the thermal rate constants are in good agreement with the experimental results.
Sign-in/Register to access full text options 
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.
