Adiabatic Electronic Motion in Forming Covalent Bond

23 October 2018, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

quantum chemistry techniques
Molecular dynamics simulations show
Electronic Density Functions
Hydrogen Molecules

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