A rigorous quantum molecular dynamics study of a collinear A+BC→AB+C reaction Original Research Article

A recently derived rigorous adiabatic kinetic energy operator [Chem. Phys. Lett. 285 (1998) 359] is used in quantum reactive scattering calculations for a collinear bimolecular model reaction A+BC→AB+C. The results have shown that the inaccuracy introduced by the use of the commonly adopted kinetic energy operator can be quite significant. Moreover, the results for the model reaction suggest that the discrepancy between experiments and theoretical calculations for the H/D + H2 reaction may be due to the use of the commonly adopted kinetic energy operator in the simulations.