Prediction of 1P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians

Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Benchmark variational calculations are performed for the seven lowest 1s22s np (1P), n 28, states of the beryllium atom. The calculations explicitly include the effect of finite mass of 9Be nucleus and account perturbatively for the mass-velocity, Darwin, and spin-spin relativistic corrections. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. Basis sets of up to 12500 optimized Gaussians are used. The maximum discrepancy between the calculated nonrelativistic and experimental energies of 1s22s np (1P) →1s22s2 (1S) transition is about 12 cm-1. The inclusion of the relativistic corrections reduces the discrepancy to bellow 0.8 cm-1.

Original languageEnglish
Article number024301
JournalJournal of Chemical Physics
Volume140
Issue number2
DOIs
Publication statusPublished - Jan 14 2014
Externally publishedYes

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Beryllium
beryllium
Electron energy levels
energy levels
bellows
Bellows
Wave functions
predictions
wave functions
inclusions
Atoms
nuclei
Electrons
atoms
electrons
energy

ASJC Scopus subject areas

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

Cite this

Prediction of 1P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians. / Bubin, Sergiy; Adamowicz, Ludwik.

In: Journal of Chemical Physics, Vol. 140, No. 2, 024301, 14.01.2014.

Research output: Contribution to journalArticle

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