title: High angular momentum states of lithium atom, studied with symmetry-projected explicitly correlated Gaussian lobe functions.
abstract: Method of construction of wave functions approximating eigenfunctions of the [Formula: see text] operator is proposed for high angular momentum states of few-electron atoms. Basis functions are explicitly correlated Gaussian lobes, projected onto irreducible representations of finite point groups. Variational calculations have been carried out for the lowest states of lithium atom, with quantum number L in the range from 1 to 8. Nonrelativistic energies accurate to several dozens of nanohartree have been obtained. For 2(2)P, 3(2)D, and 4(2)F states they agree well with the reference results. Transition frequencies have been computed and compared with available experimental data.
authors.affiliation: Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.
authors.forename: Krzysztof
authors.initials: K
authors.lastname: Strasburger