Explicitly correlated Gaussian calculations of the {sup 2}D Rydberg states of the boron atom
- Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721 (United States)
- 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, Vol. 137, Issue 6; Other Information: (c) 2012 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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