화학공학소재연구정보센터
Journal of Chemical Physics, Vol.105, No.24, 10919-10924, 1996
Potential-Energy Surfaces and Reactive Dynamics of Zn(P-3) with H-2
The ab initio potential energy surfaces pertinent to Zn(P-3) + H-2 --> ZnH((2) Sigma) + 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 nb initio surfaces, using a piecewise tessellation rather than a global functional fit, is briefly introduced with sample trajectories shown.