High angular momentum states of lithium atom, studied with symmetry-projected explicitly correlated Gaussian lobe functions

Journal Article · Mon Jul 28 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4890373· OSTI ID:22419911

Strasburger, Krzysztof ^[1]

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1. Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław (Poland)

Method of construction of wave functions approximating eigenfunctions of the L{sup ^2} 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{sup 2}P, 3{sup 2}D, and 4{sup 2}F states they agree well with the reference results. Transition frequencies have been computed and compared with available experimental data.

• OSTI ID: 22419911
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

97 MATHEMATICAL METHODS AND COMPUTING
ANGULAR MOMENTUM
APPROXIMATIONS
ATOMS
EIGENFUNCTIONS
ELECTRONS
IRREDUCIBLE REPRESENTATIONS
LITHIUM
SYMMETRY