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Nonrelativistic CI calculations for B+, B, and B ground states

Authors

  • César X. Almora-Díaz,

    Corresponding author
    1. Department of Theoretical Physics, Instituto de Física, Universidad Nacional Autónoma de México, Apdo. Postal 20-364, México 01000, México
    • Department of Theoretical Physics, Instituto de Física, Universidad Nacional Autónoma de México, Apdo. Postal 20-364, México 01000, México
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  • Carlos F. Bunge

    1. Department of Theoretical Physics, Instituto de Física, Universidad Nacional Autónoma de México, Apdo. Postal 20-364, México 01000, México
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Abstract

State of the art configuration interaction (CI) techniques are used to obtain the best possible nonrelativistic CI results for B+, B, and B ground states using energy-optimized basis sets of 252, 294, and 294 radial Slater-type functions, respectively. For positive boron, E(B+) = −24.348861 + ΔEbie = −24.348883(1) a.u.(B) with a basis set incompleteness error ΔEbie = −0.000022(1), in good agreement with the latest exponentially correlated Gaussian (ECG) result of −24.348883 a.u.(B) of Komasa et al. (Phys Rev A, 2002, 65, 042507). For neutral B, E(B) = −24.653837 −0.000024(2) = −24.653861(2), which is the most accurate ab initio estimate and lies slightly below a recent (not fully optimized) ECG result of −24.653840 a.u.(B) of Bubin et al (J Chem Phys, 2009, 131, 044128). For negative boron, E(B) = −24.664014 −0.000024(2) to which an energy error of −0.000001 must be added to give −24.664039(2), which is the first fully correlated ab initio result. Comparison with experimental values of ionization energy and electron affinity must await the results of corresponding relativistic calculations, in progress. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

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