Abstract
Quantum mechanical calculations of reaction probabilities for the ion−neutral molecule collisions H- + H2 ↔ H2 + H- are performed by means of time-dependent wave packet propagation. Results for two different potential energy surfaces (ab initio and diatomics-in-molecules) are compared. The calculated state-to-state reaction probabilities using product-Jacobi-coordinates are compared with energy resolved reaction probabilities calculated with the flux-operator using reactant-Jacobi-coordinates and with time-independent calculations. The shallow potential well of ca. 0.05 eV leads to some resonances in the reaction probabilities. In addition, we present results for integral cross sections using the J-shifting method.
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.
