Potential energy surfaces and reactive dynamics of Zn(3P) with H2

Abstract

The ab initio potential energy surfaces pertinent to Zn(3P)+H2→ZnH(2Σ)+H have been calculated and are described. For thermal collisions, the dominant reactive surfaces is identified and a mechanism for the reaction on this surface, which may explain the rotational state populations in the ZnH products, is proposed. A novel dynamical technique of running classical simulations on ab initio surfaces, using a piecewise tessellation rather than a global functional fit, is briefly introduced with sample trajectories shown.