Abstract
Extensive electronic structure calculations have been performed to understand the reaction mechanisms of the N(4S, 2D)+CH3 reaction using ab initio multi-configurational methods. We have located a total of seven structures for the minimum on the seam of singlet/triplet potential energy crossing. According to our computational results, we conclude that triplet/singlet spin-forbidden processes are playing an essential role in this reaction in high contrast with previous theoretical studies. In addition, it is likely that singlet HCN+H2 products are formed through so-called ‘roaming’ dynamics.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.