Simulation of oriented collision dynamics of simple chiral molecules



With the aim of illustrating computationally the mechanism of chiral discrimination induced by molecular collisions, we present results of extensive classical dynamics simulations of oriented collisions of rare gas atoms with prototypical chiral molecules, such as hydrogen peroxide and hydrogen persulfide. Models for the intermolecular and intramolecular interactions are based on previous quantum chemical calculations. The phenomenon of right-left asymmetry in scattering directions is documented both by exemplary single trajectories and by angular distributions obtained by statistical averagings. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010