THERMAL RATES OF HYDROGEN-EXCHANGE OF METHANE WITH ZEOLITE - A DIRECTAB-INITIO DYNAMICS STUDY ON THE IMPORTANCE OF QUANTUM TUNNELING EFFECTS

We present a direct ab initio dynamics study on the kinetics of the hy drogen exchange of methane with a zeolite model. Dynamical calculation s are based on the canonical variational transition state theory plus multidimensional semiclassical tunneling corrections. The reaction pat h information needed for rate calculations was computed by using a non local hybrid density functional theory with the 6-31G(d,p) basis set. Quantum effects, particularly tunneling, were found to be significant even at the room temperature.