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Resonance Quasi-Projection Operators: Calculation of the S2 Autoionization State of He

A. Temkin and A. K. Bhatia

J. N. Bardsley

  • National Aeronautics and Space Administration, Goddard Space Flight Center, Greenbelt, Maryland 20771

  • Department of Physics, University of Pittsburgh, Pittsburgh, Pennsylvania 15213

Phys. Rev. A 5, 1663 – Published 1 April, 1972

DOI: https://doi.org/10.1103/PhysRevA.5.1663

Abstract

A method is presented to remedy the defects of the projection-operator technique for calculating electron resonances in scattering from many-electron targets. Specifically it is shown that if the projection operator (i.e., idempotent) Q is replaced by a quasi-projection operator Q^ such that limQ^Ψ=0 as any ri, then the spectrum of Q^HQ^ is discrete, and can be made to be in essentially a unique correspondence with resonance energies. Relaxation of the idempotency requirement allows us to define two forms of Q^ operator. The simpler of the two forms is tested on e-H and e-He+ systems; the two lowest resonant energies differ by less than 0.01 eV from rigorous QHQ results. For many-electron targets it is further argued that replacement of the exact target eigenfunction (ϕ0) by reasonable approximations (ϕ̃0) in constructing Q^ will affect neither the discreteness of the spectrum Q^HQ^ nor the proximity of its eigenvalues to the resonant energies. Calculations of He using two different (open and closed shell) ϕ0's and an angle-independent total wave function as well as a configuration-interaction wave function containing up to 40 configurations are carried out. The difference between open- and closed-shell ground-states results is about 0.02 eV, and the latter yields Eres(S2)=19.363 eV plus a width Γ=0.014 eV. No other resonances are found below the first excited (2S3) He threshold.

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