Classical trajectory study of bond energy effects

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Abstract
Three body classical trajectory calculations are used to investigate bond energy effects in the hot atom reactions of tritium atom with a series of hydrocarbons. The surface for T + CH3–H is a modification of that used by Polanyi and co-workers. The hydrocarbon series is represented by changing the bond dissociation energy, bond length, and mass only. Other potential parameters are fixed. It is found that the experimental ratios of abstraction yields are reproduced quite well theoretically at the single tritium atom energy of 2.8 eV. Of the parameters varied, only the bond dissociation energy had a significant effect on the abstraction ratios. These results lead us to support the high energy model for these effects.