Explicitly correlated Gaussian calculations of the {sup 2}D Rydberg states of the boron atom

Journal Article · Tue Aug 14 04:00:00 EDT 2012 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4742819· OSTI ID:22098971

Sharkey, Keeper L. ^[1]; Bubin, Sergiy ^[2]; Adamowicz, Ludwik ^[1]

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1. Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721 (United States)
2. Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States)

Accurate non-relativistic variational calculations are performed for the seven lowest members of the {sup 2}D Rydberg series (1s{sup 2}2s2p{sup 2}, and 1s{sup 2}2s{sup 2}nd, n= 3, Horizontal-Ellipsis , 8) of the boron atom. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian basis functions and the effect of the finite nuclear mass is directly included in the calculations allowing for determining the isotopic shifts of the energy levels. The Gaussian basis is optimized independently for each state with the aid of the analytic energy gradient with respect to the Gaussian parameters. The calculations represent the highest accuracy level currently achievable for the considered states. The computed energies are compared with the available experimental data.

• OSTI ID: 22098971
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 6 Vol. 137; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
BORON
RYDBERG STATES
SPECTRAL SHIFT
VARIATIONAL METHODS
WAVE FUNCTIONS