Beyond Born–Oppenheimer constructed diabatic potential energy surfaces for F + H2 reaction

• Published in: The Journal of chemical physics Vol. 153; no. 17; pp. 174301 - 174320
• Main Authors: Mukherjee, Bijit, Naskar, Koushik, Mukherjee, Soumya, Ravi, Satyam, Shamasundar, K. R., Mukhopadhyay, Debasis, Adhikari, Satrajit
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 07.11.2020
• Subjects: Adiabatic flow; Angles (geometry); Couplings; Electron states; First principles; Intersections; Jahn-Teller effect; Mathematical analysis; Perturbation; Physics; Potential energy

First principles based beyond Born–Oppenheimer theory has been implemented on the F + H2 system for constructing multistate global diabatic Potential Energy Surfaces (PESs) through the incorporation of Nonadiabatic Coupling Terms (NACTs) explicitly. The spin–orbit (SO) coupling effect on the collisi...