Development of computational method evaluating the shape similarity among molecular orbitals

Abstract

Three-dimensional shape of molecular orbitals (MOs) is important for understanding chemical reactivity and property of molecules. In this study, we developed a computational method to numerically evaluate shape similarity among MOs. As an application, we coded a program to draw orbital correlation diagrams between the target molecule and its fragments by referring to the evaluated shape similarity. It is shown that the present method is in reasonable success to automatically recognize the orbital correlations.