New ab initio Potential Energy Surfaces for Cl(2P3/2, 2P1/2)+H2 Reaction

New global three dimensional potential energy surfaces for the Cl+H-2 reactive system have been constructed using accurate multireference configuration interaction calculations with a large basis set. The three lowest adiabatic potential energy surfaces correlating asymptotically with Cl(P-2)+H-2 have been transformed to a diabatic representation, which leads to a fourth coupling potential for non-linear geometries. In addition, the spin-orbit coupling surfaces have also been computed using the Breit-Pauli Hamiltonian. Properties of the new potential are described. Reaction dynamics based on the new potential agrees with the recent experimental results quite well.