Adiabatic Electronic Motion in Forming Covalent Bond

2018-10-23T13:18:16Z (GMT) by Michihiro Okuyama Fumihiko Sakata
In studying a dynamical process of the chemical reaction, it is decisive to get appropriate information from an electronic current density. To this end, we divide one-body electronic density into a couple of densities, that is, an electronic sharing density and an electronic contraction density. Since the one-body electronic current density defi ned directly through the microscopic electronic wave function gives null value under the Born-Oppenheimer molecular dynamics, we propose to employ the Maxwell's displacement current density de fined by means of the one-body electronic density obtained under the same approximation. Applying the electronic sharing and the electronic contraction current densities to a hydrogen molecule, we show these densities give important physical quantities for analyzing a dynamical process of the covalent bond.