Abstract
A new global potential energy surface (PES) for the ground state of CaH2 system was constructed by using neural network method. This paper provides a comprehensive discussion on the topographical characteristics of the PES and the spectral properties of stationary points. Furthermore, a time-dependent wave packet method was used to perform the dynamics studies on the Ca(4 s2 1S) + H2 reaction based on the newly constructed PES. Some meaningful dynamics results are reported, including reaction probabilities, integral cross sections and differential cross sections. In addition, the reaction mechanism of the Ca(4 s2 1S) + H2 reaction was discussed in detail.
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.