Prof. Zhang’s primary research focuses on developing theoretical dynamics methods to study chemical reactions and related dynamics processes, in close interaction with experiment. The aims of our studies are to unveil the fundamental mechanisms of chemical reactions and to investigate chemical reactions of importance in combustion, atmospheric, and heterogeneous processes. We have played a pivotal role in developing quantum reactive scattering into its current stage where all dynamical information for most triatomic reactions and some simple tetraatomic reactions can be affordably calculated. For systems involving more than four atoms, we pursue dynamical results as accurate as possible by using reduced dimensionality approaches with the limit to the current computer power. We are also interested in constructing highly accurate potential energy surfaces for systems of chemical interesting on which accurate dynamics calculations can be carried out.
Vital Breakthrough in Molecular Dynamic Studies
The reaction system H2 + OH → H2O + H is a basic model system in four-atom reactions. It is also an important reaction in combustion and interstellar chemistry. Moreover, its reverse reaction is a swatch reaction in the study of mode-selective chemistry. The results of this work was published in Science appearing on 22nd July, 2011 Science 333, 440 (2011)