Nonadiabatic effects in the collision of F(2<i>P</i>) with H2(1Σ+<i>g</i>). I. SCF interaction potentials for the 1 2<i>A</i>′, 2 2<i>A</i>′, and 2<i>A</i>″ states in the reactant region

Abstract

Interaction potentials for the 1 2A′, 2 2A′, and 2A″ states of the F+H2 system are computed in the self-consistent field (SCF) approximation for a range of geometries suitable for the study of nonadiabatic interactions at thermal energies. Notable features found for the energy surfaces are (a) dominance at long range of the quadrupole–quadrupole interaction, (b) strong repulsive forces at small F–H2 separations for the excited-state surfaces, and (c) a pseudocrossing region with a conical intersection for the collinear nuclear arrangement at R (F–H2) =5.2 a.u.