Fully numerical complex-coordinate Hartree-Fock calculations for the He 2 s 2 p sup 1,3 P degree autodetaching states

Journal Article · Mon Oct 01 04:00:00 EDT 1990 · Physical Review, A; (USA)

DOI:https://doi.org/10.1103/PhysRevA.42.3826· OSTI ID:6314917

Bentley, M ^[1]

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1. Department of Physics and Astronomy, The Johns Hopkins University, Baltimore, Maryland 21218 (USA)

A fully numerical multiconfiguration Hartree-Fock program has been modified for performance of calculations on atomic quasibound states using the complex-coordinate (complex dilation) technique. We present results of a lowest-order calculation of the 2{ital s}2{ital p} {sup 1,3}{ital P}{degree} autodetaching states of He using this method, and we examine the dilational stability of our calculations. Because the numerical method exhibits a high degree of dilational stability, we need not perform auxiliary calculations to stabilize the energy with respect to the dilation parameter, as is necessary in most basis-set calculations. We also report some small-scale multiconfiguration calculations in which we account for correlation in the closed channels but attempt no improvement of the open-channel part of the wave function. As the closed-channel space is enlarged, our results show a variational collapse of the width similar to (but more pronounced than) that observed in early basis-set studies using the dilation method. The resonance position, on the other hand, is well behaved and appears to be converging to agreement with established values.

• OSTI ID: 6314917
• Journal Information: Physical Review, A; (USA), Journal Name: Physical Review, A; (USA) Vol. 42:7; ISSN 1050-2947; ISSN PLRAA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ANIONS
AUTOIONIZATION
CHARGED PARTICLES
ELECTRONIC STRUCTURE
ENERGY LEVELS
HARTREE-FOCK METHOD
HELIUM IONS
IONIZATION
IONS
RESONANCE