Nonadiabatic effects in the collision of F(²P) with H ₂(¹Σ_g⁺). I. SCF interaction potentials for the 1¹A′, 2²A′, and ²A″ states in the reactant region

Abstract

Interaction potentials for the 12A′, 22A′ , 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-H 2 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. Copyright © 1975 American Institute of Physics.