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

作者：Almora Diaz Cesar X^*; Bunge Carlos F

来源：International Journal of Quantum Chemistry, 2010, 110(15): 2982-2988.

DOI：10.1002/qua.22835

• boron atom
• boron anion
• boron cation
• Brown's formula
• configuration interaction
• electron correlation
• full CI
• nonrelativistic energy
• Schrodinger's equation
• selected CI
• truncation energy error
• variational calculations

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.

• 出版日期2010-12