Full dimensional potential energy surface and reaction dynamics of singlet C3H2

PHYS 436

Chao Chen, cchen7@emory.edu1, Bastiaan J. Braams2, and Joel M. Bowman, jmbowma@emory.edu1. (1) Cherry L. Emerson Center of Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, (2) Department of Mathematics and Computer Science and Cherry L. Emerson Center for Scientific Computation, Emory University, Mathematics and Science Center, 400 Dowman Drive Suite W401, Atlanta, GA 30322
A full-dimensional potential energy surface (PES) is presented for singlet C3H2 based on DFT energies. The potential energy is expressed as the sum of many-body expansion terms using the basis function with full permutational symmetry, which is invariable with respect to interchange of the like nuclei. The coefficients are obtained by performing least squares fit to the DFT data sampled by molecular dynamics. The PES covers the the complex region and asymptotic region. Various stationary points including minima, saddle points and products are characterized on the PES, and energies and frequencies are in excellent agreement with those of DFT results. The dissociation channels are also investigated on the PES and compared with DFT values. Extensive molecular dynamics calculations performed on the fitted potential energy surface produce the three potential products linear-C3H, cyclic-C3H and C3+H2 with considerable amount. Further more accurate investigation of the singlet C3H2 PES is underway.

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