Conformational kinetics in liquid n-butane by transition path sampling

A recent method for the study of transition states, transition path sampling, is applied to a classical problem of first order dynamics, the conformational transitions trans–gauche in pure liquid n-butane. Not only can the rate constant be calculated, but an ensemble of transition states can be extracted and analyzed as well. The results of the rate constant and the different distributions at the transition state are compared to those obtained from an equilibrium molecular dynamics simulation of the same system.