Quantum mechanical and quasiclassical trajectory scattering calculations for the C(1D)+H2 reaction on the second excited 1 1A potential energy surface -: art. no. 154314

Time-independent quantum mechanical (QM) and quasiclassical trajectory (QCT) scattering calculations have been carried out for the C(D-1)+H-2-> CH+H reaction at a collision energy of 80 meV on a newly developed ab initio potential energy surface [B. Bussery-Honvault , Phys. Chem. Chem. Phys. 7, 1476 (2005)] of 1 (1)A('') symmetry, corresponding to the second singlet state 1 B-1(1) of CH2. A general good agreement has been found between the QM and QCT rotational distributions and differential cross sections (DCSs). In both cases, DCSs are strongly peaked in the forward direction with a small contribution in the backward direction in contrast with those obtained on the 1 (1)A(') surface, which are nearly symmetric. Rotational distributions obtained on the 1 (1)A() surface are somewhat colder than those calculated on the 1 (1)A() surface. The specific dynamics and the contribution of the 1 (1)A() surface to the overall reactivity of this system are discussed. (c) 2006 American Institute of Physics.