Quasi-classical trajectory study of reaction H + CH4(v3=0,1; j=0) → CH3 + H2 using a new ab initio potential energy surface

PHYS 446

Zhen Xie, zxie3@emory.edu and Joel M. Bowman, jmbowma@emory.edu. Department of Chemistry, Cherry L. Emerson Center of Scientific Computation and Department of Chemistry, Emory University, 1515 Dickey Drive, Atlanta, GA 30322
Detailed quasi-classical trajectory calculations are reported for the reaction H + CH4(v3=0,1; j=0) → CH3 + H2 on the newly obtained accurate CH5 potential energy surface[J. Chem. Phys. 124, 021104 (2006)]. The reaction cross section is calculated for this reaction at collision energies of 1.52 eV, 1.85 eV and 2.20 eV in order to make direct comparison with experiment. The relative reaction cross section enhancement due to the excitation of the C-H asymmetric stretch(v3 mode) varing from 2.2 to 3.0 over the energy range is in good agreement with the experimental result of 3.0 ±1.5 [J. Chem. Phys. 123, 134301 (2005)]. The angular distribution, lab speed distribution, rotational energy distribution and vibration energy distribution of CH3 are also reported.

Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster

Division of Physical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006