Abstract
A full dimensional quantum dynamics calculation has been carried out to study the prototypical complex forming H+CO2→OH+CO reaction. The total reaction probability is converged with a propagation time much shorter than the reverse reaction, and only exhibits very small oscillatory structures, indicating the reaction proceeds mainly through a direct mechanism. The strong Fermi resonance between the (020) and (100) vibrationally excited states makes it hard to define their efficacy for reactivity, although it is conceivable that the bending excitation is much more effective than the symmetric excitation according to the geometry of the transition state in the entrance channel.
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.
