Communication: A six-dimensional state-to-state quantum dynamics study of the H + CH4 → H2 + CH3 reaction (<i>J</i> = 0)

Abstract

We report a quantum state-to-state reaction dynamics study for the title reaction. The calculation was based on an approximation that we introduced to the eight-dimensional model for the X + YCZ(3) → XY + CZ(3) type of reactions that restricts the non-reacting CZ(3) group in C(3V) symmetry proposed by Palma and Clary [J. Chem. Phys. 112, 1859 (2000)], by assuming that the CZ(3) group can rotate freely with respect to its C(3V) symmetry axis. With the CH bond length in group fixed at its equilibrium distance, the degree of freedom included in the calculation was reduced to six. Our calculation shows that the six-dimensional treatment can produce reaction probabilities essentially indistinguishable from the seven-dimensional (with CH bond length fixed in the original eight-dimensional model) results. The product vibrational/rotational state distributions and product energy partitioning information are presented for ground initial rovibrational state with the total angular momentum J = 0.