Prediction of 2D Rydberg energy levels of 6Li and 7Li based on very accurate quantum mechanical calculations performed with explicitly correlated Gaussian functions

Sergiy Bubin, Keeper L. Sharkey, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Very accurate variational nonrelativistic finite-nuclear-mass calculations employing all-electron explicitly correlated Gaussian basis functions are carried out for six Rydberg 2D states (1s2nd, n 6, ⋯, 11) of the 7Li and 6Li isotopes. The exponential parameters of the Gaussian functions are optimized using the variational method with the aid of the analytical energy gradient determined with respect to these parameters. The experimental results for the lower states (n 3,⋯, 6) and the calculated results for the higher states (n 7, ⋯, 11) fitted with quantum-defect-like formulas are used to predict the energies of 2D 1s2nd states for 7Li and 6Li with n up to 30.

Original languageEnglish
Article number164308
JournalJournal of Chemical Physics
Volume138
Issue number16
DOIs
Publication statusPublished - Apr 28 2013

ASJC Scopus subject areas

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

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