"Schrödinger inequalities" and asymptotic behavior of many-electron densities

Thomas Hoffmann-Ostenhof, Maria Hoffmann-Ostenhof, and Reinhart Ahlrichs
Phys. Rev. A 18, 328 – Published 1 August 1978
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Abstract

Upper bounds are derived to the many-electron density ρk(x1, , xk) (2kn) of an n-electron atomic or molecular wave function. The derivation is based on former results on the decay of the one-electron density and on the "Schrödinger inequality" for (ρk)12 which, by means of a comparison theorem, allows the deduction of upper bounds for ρk in the region Gk={(x1, , xk)|ric, 1ik}, c being a constant and ri=|xi|, provided an upper bound to ρk is available on the boundary Gk. The latter can be obtained from bounds to ρk1. A recurrence procedure leads to the final result which for the case of an atom is given by ρkdSΠi=1k[ri2[Z2(2εi)121] e(2εi)12ri] (d is a constant, S acts as a symmetrizer, Z denotes the nuclear charge, and the εi (1ik) denote the successive ionization potentials of the state under consideration). We further report an improved bound for ρ2 which depends explicitly on the interelectronic distance.

  • Received 9 March 1978

DOI:https://doi.org/10.1103/PhysRevA.18.328

©1978 American Physical Society

Authors & Affiliations

Thomas Hoffmann-Ostenhof

  • Institut für Theoretische Chemie und Strahlenchemie der Universität Wien, Währingerstrasse 17, A-1090 Vienna, Austria

Maria Hoffmann-Ostenhof

  • Institut für Theoretische Physik der Universität Wien, Boltzmanngasse 5, A-1090 Vienna, Austria

Reinhart Ahlrichs

  • Institut für Physikalische Chemie, Universität Karlsruhe, 75 Karlsruhe, Kaiserstrasse 12, West Germany

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Issue

Vol. 18, Iss. 2 — August 1978

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