Computer simulation of hot-atom chemistry

Abstract

High energy atoms can lose energy in successive collisions with molecules or other atoms. At certain energies (above thermal) there may be the possibility of a chemical reaction (“hot atom” reaction). A computer model is described which simulates this process. The probability of a hot atom of energy E reacting upon collision, is assumed to be a Gaussian function of E for simplicity. The possibility of a variety of products being formed is considered and the variation of the yields of “hot products” as a function of parameters such as the concentration of inert gas is also described. The model is also used critically to discuss the effectiveness of the Estrup-Wolfgang theory for the treatment of results from hot atom experiments.