Abstract
Differential inequality techniques are applied in the derivation of the following upper bound for the one-electron density of atomic or molecular systems: where , is the first ionization potential, the number of electrons, and the nuclear charge (or the sum of nuclear charges in the molecular case). Related bounds on the decay of the -electron density and the wave function itself are also given. These bounds improve upon previous results [TH-O, MH-O, RA Phys. Rev. A 18, 328 (1978)]. For the ground state of a two-electron atom (ion) we report a lower bound to which exhibits the same functional form as the upper bound. Finally, for this case we give a lower bound to the wave function itself which shows essentially the same decay as the corresponding upper bound.
- Received 3 June 1980
DOI:https://doi.org/10.1103/PhysRevA.23.2106
©1981 American Physical Society