Abstract
The potential energy surfaces for the reactions of two hydrogen atoms with another hydrogen-like atom having a single valence electron in a 2p orbital are investigated. The simple Heitler-London approximation is used in the calculations. The calculated activation energies for the reactions: H2+X→H+HX(′Σ)HX(′Σ)+H→H+XH(′Σ),where X is the atom having the 2p valence electron, are quite low, ∼1 Calorie. This is in good agreement with the experimental results for X = halogen, and the general principle that directed valence lowers activation energies. The symmetrical configurations for the H2X complex are found to have the lowest energy. In fact, a triangular complex was found to be stable with respect to dissociation into either HX+H or H2+X. The mechanism of the reactions between hydrogen and the halogens is discussed.
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