Confined beryllium atom electronic structure and physicochemical properties

Abstract

Confined beryllium atom ground and first excited states electronic structures are calculated by the direct variational method, taking into account the system asymmetric nature of the trial wave function, adding a cutoff function to ensure confinement boundary conditions. The trial wave function is built up from hydrogenic functions, which constitute an adequate basis for energies calculation. Physicochemical properties such as kinetic energy, pressure, and polarizability are also calculated from energy results previously obtained to different confined radii. Using different variational parameters in each hydrogenic function, the energy approximation obtained is improved. Electronic configuration changes as we move toward the strong confinement region (small cavity radii) in function of its atomic number using impenetrable walls, this region was obtained for Z = 4. This is a conclusion of this work. Another important result is that this method is computationally simpler and gives values inside the experimental precision. Aforementioned results are compared with other theoretical publications.