Use of the HartreeFock Approximation in Computing Electron Affinities
Abstract
The implications are explored of a recently demonstrated theorem deriving upper bounds on the HartreeFock groundstate energy of a system consisting of N+1 electrons in the potentials of a finite number of nuclei fixed in a bounded region of space, in terms of energies of singledeterminantal wave functions for the system of N electrons in the identical nuclear framework. A conjectured generalization of the theorem is shown to be true. The application of the theorem to a criticism of computations on firstrow atoms and ions is discussed, and it is concluded that the use of wave functions which do not satisfy the theorem may be appropriate in the application of the HartreeFock approximation to the calculation of electron affinities of certain systems.
 Publication:

Physical Review
 Pub Date:
 July 1968
 DOI:
 10.1103/PhysRev.171.7
 Bibcode:
 1968PhRv..171....7L