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Proceedings of the National Academy of Sciences of the United States of America logoLink to Proceedings of the National Academy of Sciences of the United States of America
. 1980 Aug;77(8):4403–4406. doi: 10.1073/pnas.77.8.4403

Asymptotic behavior of atomic and molecular wave functions

J Katriel 1,, E R Davidson 1
PMCID: PMC349851  PMID: 16592857

Abstract

The asymptotic form of bound-state wave functions is derived by analytic continuation of asymptotic scattering-state wave functions. The result is also regorously derived by using an approach that is independent of scattering theory. One aspect of the result is that the N electron wave function becomes the lowest accessible exact wave function for the remaining N — 1 electrons when one electron is far away from all the nuclei. This shows that the recently developed extended Koopmans' procedures are in principle exact for the first ionization energy.

Keywords: extended Koopmans' theorem, density matrix

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