Theoretical resolution of the H resonance spectrum up to the n=4 threshold. II. States of 1S and 1D symmetries

Mirosław Bylicki and Cleanthes A. Nicolaides
Phys. Rev. A 61, 052509 – Published 12 April 2000
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Abstract

The resonance spectrum of H for 1S and 1D symmetries up to the n=4 threshold has been computed by solving the corresponding complex eigenvalue Schrödinger equation in terms of basis functions of real and complex coordinates. These functions are chosen and optimized judiciously and systematically in order to account for the specific details of electronic structure, electron correlation, and multistate and multichannel couplings characterizing the problem. Large sets of Slater orbitals, extending in a regular manner to about 8000 atomic units, were employed in order to describe properly the full range and especially the large-r behavior of the localized part of these resonances, as their energy approaches their corresponding threshold. Energies, widths, and wave-function characteristics are presented for 331S states and 371D states having widths down to about 1×109a.u. Of this total of 70 states, only 32 have been identified before via the application of different theoretical approaches, or, for very few of them, in scattering experiments. By adopting the Gailitis-Damburg model of dipole resonances as the relevant zero order model, we identify unperturbed and perturbed spectral series, in analogy with the well-known spectra of neutral atoms or positive ions, where the zero-order model is based on the Rydberg spectrum of the 1/r Coulomb potential. For perturbed spectra, only rough correspondence can be made with the smooth series predictions of the zero-order model. By achieving many-digit numerical precision for our results, we demonstrate the occasional presence of unique irregularities associated with each threshold, such as the existence of overlapping resonances and of “loner” resonances (i.e., not belonging to any series) below and above threshold. An example for the latter is a 1D shape resonance above the n=3 threshold. This state was already identified by Ho and Bhatia [Phys. Rev. A 48, 3720 (1993)]. However, our values for the energy above threshold (ΔE=0.49497meV) and for the width (Γ=8.632meV) differ significantly from theirs (ΔE=116.94meV and Γ=157meV).

  • Received 2 August 1999

DOI:https://doi.org/10.1103/PhysRevA.61.052509

©2000 American Physical Society

Authors & Affiliations

Mirosław Bylicki1,* and Cleanthes A. Nicolaides2,†

  • 1Instytut Fizyki, Uniwersytet Mikołaja Kopernika, Grudzia̧dzka 5, 87-100 Toruń, Poland
  • 2Physics Department, National Technical University, Athens, and Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vas. Constantinou Ave., 11635 Athens, Greece

  • *Electronic address: mirekb@phys.uni.torun.pl
  • Electronic address: can@eie.gr

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Vol. 61, Iss. 5 — May 2000

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