Abstract
A full dimensional, nine-degree-of-freedom (9DOF), time-dependent quantum dynamics wave packet approach is presented for the study of the H2+C2H-->H+C2H2 reaction system. This is the first full dimensional quantum dynamics study for a diatom-triatom reaction system. The effects of the initial vibrational and rotational excitations of the reactants on the reactivity of this reaction are investigated. This study shows that vibrational excitations of H2 enhance the reactivity; whereas, the vibrational excitations of C2H only have a small effect on the reaction probability. In addition, the bending excitations of C2H, compared to the ground state reaction probability, hinder the reactivity. Comparison of the ground state reaction probabilities of the 9DOF and 8DOF shows the reaction probability from the full dimensional calculation is larger, with more prominent resonance features.
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.
