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Adiabatic Electronic Motion in Forming Covalent Bond
preprintsubmitted on 18.10.2018, 02:09 and posted on 23.10.2018, 13:18 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 defined 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 defined 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.