Classical trajectory calculations on gas-phase reactive collisions

Abstract

Abstract The recent (since 1983) literature on classical trajectory calculations on gas phase reactions is reviewed. It is seen that this continues to be a vigorous area of research, yielding considerable insight into the microscopic details of reaction mechanisms, as well as being a relatively simple means of calculating cross-sections and rate constants. The necessary theoretical background is touched upon briefly, and several caveats are pointed out. A few model reactions continue to be the subject of intensive activity, most notably the reactions H + H2→H2 + H and F + H2→FH + H, the prototypical thermoneutral and exoergic systems respectively. These reactions are unusual in that their potential energy surfaces are relatively well known. For this reason, among others, comparisons of quantum and classical dynamics on these systems are common. Recent advances in quantum mechanical scattering theory have greatly increased the feasibility of exact calculations for the transfer of H atoms between heavier at...