Multiple configuration quantum/classical treatments of reaction dynamics

摘要

The accuracy of quantumlclassical approaches for studies of reaction dynamics is investigated through simulations of the collinear and J 0 dynamics of the OQP) ± HCI reaction on two potential surfaces. The results of classical and two types of quantumlclassical treatments of this reaction are compared to the results of quantum wave packet simulations. It is found that the accuracy of the single configuration quantumlclassical treatment is sensitive to features of the potential surface. Most of this sensitivity is removed when a second configuration is introduced. For collision energies below 0.8 eV, the multiple configuration quantumlclassical treatment provides reaction probabilities and product state distributions that are in good agreement with the results ofthu eorre~pondin~ quantum simulation. The agreement ~teriorates at higher collision energies, but here the agreement between the quantum and classical results is quite good.