Abstract
An unrestricted Hartree-Fock evaluation of the diagonal Born-Oppenheimer correction is reported. The correction is calculated for He 2 + and F + H 2 → FH + H. For He 2 + it is found that on addition of the correction the mean deviation of the best theoretical transition energies is increased (when compared with experiment) by the same order of magnitude (0.04 cm −1) as the value of the previous mean deviation. The correction increases the barrier height for the F + H 2 reaction by 0.04 kcal mol −1.
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