Quasiclassical trajectory studies of the dynamics of H 2 CO on a global ab initio -based potential energy surface

2005/03/20 by J.L. Rheinecker, Jaime Rheinecker, X. Zhang +2
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Molecular Spectroscopy and Structure #Astrophysics and Star Formation Studies

paper · doi:10.1080/00268970412331333483

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.

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