Electronic structure and properties of the ions AlH4-and PH4+

Numerical one-centre self-consistent field wave functions are computed for AlH 4 - and PH 4 + for several values of the bond lengths using both a spherical and a non-spherical approximation. For AlH 4 - a ground-state energy value of -243.734 A.U. and an equilibrium bond length of 2.965 A.U. are calculated for the non-spherical approximation. For PH 4 + the corresponding values are -342.400 A.U. and 2 655 A.U. respectively. The calculated P-H bond length is in good agreement with the experimental value of 2.68 A.U.; no experimental values appear to be available for the other quantities. Values are also calculated for the `breathing' force constant, electronic charge density, multipole moments, diamagnetic susceptibility and polarizability of both systems.