Confined beryllium atom electronic structure and physicochemical properties

A D Sañu-Ginarte, L Ferrer-Galindo, R A Rosas, A Corella-Madueño, Ri Betancourt-Riera, L A Ferrer-Moreno, R Riera
2018 Journal of Physics Communications  
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
more » ... 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.
doi:10.1088/2399-6528/aa9c55 fatcat:3q23wrrrzbhlrajldb4hg3wxfq