Abstract
A recursion theory for the determination of binding energies and expectation values of is presented and discussed for neutral atoms. The derived recursion relations are parameter free and provide accurate estimates of and in terms of just the atomic number and the corresponding zero-order perturbation energy . By construction the formulas yield exact values for and for (in a relative sense). It is shown that for large the model energy corresponds to a series; i.e., , where . Various modifications of the theory are considered; the most accurate one is manifested in a single-parameter formula that yields energies of all atoms, in the range , with an average deviation of 0.09% compared to the corresponding Hartree-Fock values. Similarly, the single-parameter counterpart for gives results, for these atoms, with an average deviation of 0.2% compared to the corresponding Hartree-Fock values. Finally, it is noticed that the recursion theory is based to some extent on the local properties of a hypothetical two-dimensional surface, , that contains the energies of neutral atoms as a particular subset.
- Received 5 June 1981
DOI:https://doi.org/10.1103/PhysRevA.25.1838
©1982 American Physical Society