Derivation of diabatic potentials for FÂ +Â H2 employing non-adiabatic coupling terms

► Single-valued diabatic potential (DP) has been generated for entrance channel of F + H2. ► Role of conical intersections (ci) in this process has been explored. ► NACTs for the (1, 2) ci [found by trial and error] have been calculated. ► Quantization of the calculated (1, 2) ADT angles is demonstrated pictorially. ► Quantization of ADT angles has been used to guarantee the single-valued DP.