Journal of Chemical Physics, Vol.109, No.14, 5710-5713, 1998
Spin-orbit effects in the reaction of F(P-2) with H-2
We report the first scattering calculations for the F+H-2 reaction based on ab initio potential energy surfaces (PES's) and an exact treatment of spin-orbit and Coriolis coupling. The probability of reaction of F*(P-2(1/2)) is less than 10% of that for F(P-2(3/2)) and the overall features of the scattering are well represented by calculations on the lowest electronic PES.
Keywords:POTENTIAL-ENERGY SURFACES;MOLECULAR-BEAM;ANGULAR-DISTRIBUTIONS;F+H-2->HF+H REACTION;CROSS-SECTIONS;F+H-2REACTION;SCATTERING;COLLISIONS;F+D-2;STATES