Quasiclassical trajectory studies of the dynamics of H₂CO on a global ab initio-based potential energy surface

Abstract

This paper reports the results of quasiclassical molecular dynamics studies of H₂CO → H₂+CO, as well as the corresponding isotopomers, on a new potential energy surface. Although the surface describes the H+HCO channel, the energy for the unimolecular reaction is restricted to be below the threshold for this channel. This is done so that direct comparisons can be made with corresponding experiments that have determined the final rotational and vibrational states for the CO and H₂ products. To demonstrate the global quality of the potential, calculations are presented for zero-impact parameter collisions for H+HCO → H₂+CO at one relative collision energy, although no experiments have been reported for this reaction.

Acknowledgement

This work was supported by the United States Department of Energy, Office of Basic Energy Science under grant DE-FG02-97ER14782.