Determination of the contribution of a phonon and a magnetic field to the chemical properties of the hydrogen molecule using the density functional theory approach

Abstract

The chemical properties of the hydrogen molecule under a magnetic field in a transverse configuration and in the presence of phonons are investigated using the Density Functional Theory. The hydrogen molecule is considered as a two-electron system confined in a Coulomb type parabolic external potential. It is shown that the electron density and the chemical hardness are not influenced by the presence of the phonon but strongly depend on the magnetic field. The latter preserves the intrinsic chemical properties of the molecule but weakens the electron-electron interaction. On the other hand, the chemical potential and the energy of the system are found to strongly depend on the phonon dynamics. It is also seen that phonon dynamics lead to an increase in the internal energy even at a constant critical value of the magnetic field.