Abstract
A method to construct an accurate potential energy surface (PES) by interpolation for a three-body reaction which is suitable for quantum dynamics studies is presented using Cl+H2→HCl+H as an example. Use of the exponential coordinates led to a significant improvement. Dynamics results, both classical and quantal, on the LEPS and LEPS-interpolated PESs were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results also, as manifested with the PES contours.
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.
