Nonrelativistic CI Calculations for B+, B, and B- Ground States

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 Delta E-bie = -24.348883(1) a.u.(B) with a basis set incompleteness error Delta E-bie = -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. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2982-2988, 2010