Visualization System of atomic and molecular orbitals-MOOTIC-

Abstract

The extension of the visualization system of atomic and molecular orbitals -MOOTIC- We are developing a 3D volume rendering system, Molecule Orbital Observation Tool with Iso-surface and Cloud (MOOTIC) in order to grasp the characteristics of the atomic and molecular orbitals. This time we add the facility to see the overlap of the atomic orbitals residing in the atoms arbitrarily allocated. We can see the changes of the overlaps as the position of these atoms changes, depicting the surface of the atomic orbital with rendering by iso-surface in which 90% of a single electron are included. Using this system, we would discuss the relations between the overlaps and the equilibrium nuclear distances of the dimers including transition metal atoms,for examples Mn-Mn,Cu-Cu and Mn-Mn. We also discuss the possibility to use the the equilibrium nuclear distances and resulting overlaps in order to see the characteristics of chemical bond.