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Publication
The Journal of Chemical Physics
Paper
Nonadiabatic effects in the collision of F(2P) with H 2(1Σg+). 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.