Statistical Computation of Reaction Probabilities. II

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Abstract
With the use of a high‐speed digital computer, additional numerical calculations have been carried out to investigate the probability of exchange attending collisions of hydrogen atoms with hydrogen molecules. The computations were based on classical mechanics, although the potential energy was assumed to be given by the London‐Eyring‐Polanyi formula. Initial conditions of the particles involved were chosen by a pseudorandom process, and most of the interactions proved to be of the type that failed to produce exchange. Out of more than 700 computations, however, it was found that 6 involved exchange under circumstances suggesting a reasonable explanation. Sample results are displayed in graphical form showing internuclear separations as functions of time. It appears from the results that molecules with little or no rotational energy are more likely to exchange with a colliding atom than are molecules with substantial amounts of rotational energy. This can be simply explained by the fact that a non‐rotating molecule can be readily constrained by an oncoming atom to a colinear configuration for which the activation energy is a minimum.

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