Visual simulation of a chemical reaction

A chemical reaction is the rearrangement of atomic configurations due to changes in the interatomic potentials. The advent of supercomputers has made possible the rapid computation of the interatomic potentials and their derivatives by ab initio molecular orbital methods for any specified atomic configurations. However, it is still important to select meaningful atomic configurations for the computation in the research of chemical reactions because there are too many degrees of freedom in the interacting geometries and because most reactions occur through the specifically defined saddle points of potential energy surfaces. The paper proposes the use of molecular orbital graphics with supercomputers as an efficient approach to understanding the dynamics of chemical reactions and focusing on particular atomic configurations for the calculation of the potential energy surface