Quantum mechanical and quasiclassical trajectory scattering calculations for the C(1D)+H2 reaction on the second excited 1 1A″ potential energy surface.

Time-independent quantum mechanical (QM) and quasiclassical trajectory (QCT) scattering calculations have been carried out for the C(¹D)+H₂→CH+H reaction at a collision energy of 80 meV on a newly developed ab initio potential energy surface [B. Bussery-Honvault et al., Phys. Chem. Chem. Phys. 7, 1476 (2005)] of 1 ¹A^″ symmetry, corresponding to the second singlet state 1 ¹B₁ 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 ¹A^′ surface, which are nearly symmetric. Rotational distributions obtained on the 1 ¹A^″ surface are somewhat colder than those calculated on the 1 ¹A^′ surface. The specific dynamics and the contribution of the 1 ¹A^″ surface to the overall reactivity of this system are discussed. [ABSTRACT FROM AUTHOR]