Abstract
The potential energy surface for collinear Mg + FH → MgF + H has been studied at both the Restricted Hartree-Fock (RHF) and Multiconfigurational (MC) direct minimization levels of “ab initio” electronic structure theory. About one hundred points calculated on the surface were obtained from a two configuration MC direct minimization function by using a DZ GTO basis set. The final surface obtained by fitting with splines is employed to discuss qualitatively the dynamics of the reaction.
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