Benchmark calculations of the 1D Rydberg spectrum of beryllium

Monika Stanke, Ewa Palikot, Keeper L. Sharkey, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

Abstract

High-accuracy calculations are performed on the 1D spectrum of beryllium with the use of all-electron explicitly correlated Gaussian (ECG) functions. In the first step, a nonrelativistic wave function is generated for each state with the ECG nonlinear parameters variationally optimized using a procedure employing energy gradient determined with respect to these parameters. The wave functions are used to calculate the leading relativistic corrections employing the recently implemented algorithms. The state total energies and the interstate transition energies are compared with the high-quality experimental results.

Original languageEnglish (US)
Article number138823
JournalChemical Physics Letters
Volume779
DOIs
StatePublished - Sep 16 2021

Keywords

  • Beryllium Rydberg 1D spectrum
  • Explicitly correlated Gaussian functions
  • Finite-nuclear-mass approach
  • Interstate transition energies
  • Relativistic corrections

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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