Validity of the isolated resonance picture for H2 autoionizing states

Felipe Morales, C. William McCurdy, and Fernando Martín
Phys. Rev. A 73, 014702 – Published 24 January 2006

Abstract

The isolated resonance picture (IRP) is tested by comparing calculations on doubly excited autoionizing states of H2 by using two different theoretical approaches: a recent implementation of the exterior complex scaling method and the standard Feshbach method with B-spline basis sets. These calculations demonstrate that the IRP can yield poor approximations to autoionization widths when doubly excited states approach the ionization threshold at large internuclear distances, R. In contrast, at small R where avoided crossings appear, the IRP produces accurate resonance parameters.

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  • Received 13 October 2005

DOI:https://doi.org/10.1103/PhysRevA.73.014702

©2006 American Physical Society

Authors & Affiliations

Felipe Morales1,*, C. William McCurdy2,3, and Fernando Martín1

  • 1Departamento de Química C-IX, Universidad Autónoma de Madrid, 28049-Madrid, Spain
  • 2Departments of Applied Science and Chemistry, University of California, Davis, California 95616, USA
  • 3Lawrence Berkeley National Laboratory, Chemical Sciences, Berkeley, California 94720, USA

  • *Electronic address: felipe.morales@uam.es

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Vol. 73, Iss. 1 — January 2006

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