Visualization of Two-Body Electron Densities and Wave Functions of Magnetic Molecules

摘要

Visualization methods of two-electron wave functions, electron-electron correlation plot, proposed previously are developed for magnetic molecules. This method can provide intuitive understanding of the two-body wave function and is a useful tool to compare characteristics of various approximation methods for many-body problems such as restricted Hartree-Fock (RHF), unrestricted Hartree-Fock(UHF), (GHF) and configuration interaction (CI). Our visualization method is fully explained on the basis of the two-body density matrix. Applications of these methods are performed for transbutadiene and trimethylene methane, which are typical examples of nonmagnetic and magnetic organic molecules, respectively.