Chemical Physics Letters, Vol.517, No.1-3, 92-97, 2011
Derivation of diabatic potentials for F + H-2 employing non-adiabatic coupling terms
We present a study of the non-adiabatic coupling terms (NACTs) and the corresponding diabatic potentials for the reactive H-2 + F system in the entrance channel. The study reveals two conical intersections (ci): (I) A Jahn-Teller (1, 2) ci, located at a point on the collinear HHF axis close to the minimum energy path; (II) A Renner-Teller line of (2,3) cis, along the collinear HHF axis. To form the diabatic potentials we consider only the two lower adiabatic potentials and the quantized Born-Oppenheimer mixing angles that guarantee single-valued diabatic potentials. (C) 2011 Elsevier B.V. All rights reserved.