Explicitly correlated Gaussian calculations of the 2P o Rydberg spectrum of the lithium atom

Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

Accurate quantum-mechanical nonrelativistic variational calculations are performed for the nine lowest members of the 2P o Rydberg series (1s 2np 1, n 2, , 10) of the lithium atom. The effect of the finite nuclear mass is included in the calculations allowing for determining the isotopic shifts of the energy levels. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. The exponential parameters of the Gaussians are variationally optimized with the aid of the analytical energy gradient determined with respect to those parameters. The calculated state energies are compared with the available experimental data.

Original languageEnglish (US)
Article number134305
JournalJournal of Chemical Physics
Volume136
Issue number13
DOIs
StatePublished - Apr 7 2012

ASJC Scopus subject areas

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

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