Article ID: H2304
A computer program for 3D visualization of atomic orbitals (AOs) has been developed. Information on the spatial extents or shapes of AOs in a molecular orbital (MO) is important to gain an understanding of the bonding mechanism of a molecule. It also serves to provide a rough image of MOs before actual MO calculations. The extents of AOs are illustrated as isosurfaces of electron density with this program. This isosurface is defined so that a given percentage (e.g., 90%) of an electron is contained inside it. An algorithm for calculating the density value of the isosurface is presented. Isosurfaces can be drawn by arbitrarily specifying the quantum numbers and the positions of AOs. The program is named "EDENSAS" (atomic orbital electron density isosurface assembly) and is integrated as a module in the MOOTIC program system that has been developed by the authors, aiming at 3D visualization of MOs. With 3D CG of AOs, the electronic structure of Cu atom in inert gas matrices is discussed (Figure 9). The bonding characteristics of three transition metal dimers (Mn2, Fe2 and Zn2) are drawn out by applying this module (Figure 10,11).
