A quasiclassical trajectory study of reactivity and product energy disposal in H+H2O, H+D2O, and H+HOD

摘要: The dynamics of the H+H2O→H2+OH, and some isotopic counterpart reactions has been investigated by quasiclassical trajectory (QCT) calculations, using a recently developed potential energy surface [Wu et al., J. Chem. Phys. 113, 3150 (2000)] that was derived from high quality ab initio calculations. We make an extensive comparison with QCT quantum scattering results based on other surfaces, particularly Ochoa Clary, as well experimental results. Our show that, in agreement earlier theoretical results, cross sections for reaction translationally hot hydrogen atoms ground state H2O (yielding H2+OH) D2O HD+OD) are significantly smaller than experiment. accurate comparably thereby showing disagreement experiment is not problem either method or surfaces. In contrast to this, properties react...