Configuration interaction calculations on the 2P ground state of boron atom and C+ using Slater orbitals
Corresponding Author
M. Belén Ruiz
Department of Theoretical Chemistry of the Friedrich-Alexander-University Erlangen-Nürnberg, Egerlandstraße 3, D-91058, Erlangen, Germany
Department of Theoretical Chemistry of the Friedrich-Alexander-University Erlangen-Nürnberg, Egerlandstraße 3, D-91058, Erlangen, GermanySearch for more papers by this authorMiguel Rojas
Department of Theoretical Chemistry of the Friedrich-Alexander-University Erlangen-Nürnberg, Egerlandstraße 3, D-91058, Erlangen, Germany
Search for more papers by this authorGuillermo Chicón
Department of Theoretical Chemistry of the Friedrich-Alexander-University Erlangen-Nürnberg, Egerlandstraße 3, D-91058, Erlangen, Germany
Search for more papers by this authorPeter Otto
Department of Theoretical Chemistry of the Friedrich-Alexander-University Erlangen-Nürnberg, Egerlandstraße 3, D-91058, Erlangen, Germany
Search for more papers by this authorCorresponding Author
M. Belén Ruiz
Department of Theoretical Chemistry of the Friedrich-Alexander-University Erlangen-Nürnberg, Egerlandstraße 3, D-91058, Erlangen, Germany
Department of Theoretical Chemistry of the Friedrich-Alexander-University Erlangen-Nürnberg, Egerlandstraße 3, D-91058, Erlangen, GermanySearch for more papers by this authorMiguel Rojas
Department of Theoretical Chemistry of the Friedrich-Alexander-University Erlangen-Nürnberg, Egerlandstraße 3, D-91058, Erlangen, Germany
Search for more papers by this authorGuillermo Chicón
Department of Theoretical Chemistry of the Friedrich-Alexander-University Erlangen-Nürnberg, Egerlandstraße 3, D-91058, Erlangen, Germany
Search for more papers by this authorPeter Otto
Department of Theoretical Chemistry of the Friedrich-Alexander-University Erlangen-Nürnberg, Egerlandstraße 3, D-91058, Erlangen, Germany
Search for more papers by this authorAbstract
Configuration Interaction (CI) calculations on the ground 2P state of boron atom are presented using a wave function expansion constructed with L-S eigenfunction configurations of s-, p-, and d-Slater orbitals. Two procedures of optimization of the orbital exponents have been investigated. First, CI(SD) calculations including few types of configurations and full optimization of the orbital exponents led to the energy −24.63704575 a.u. Second, full-CI (FCI) calculations including a large number of configuration types using a fixed set of orbital exponents for all configurations gave −24.63405222 a.u. using the basis [4s3p2d] and 2157 configurations, and to an improved result of −24.64013999 a.u. for 3957 configurations and a [5s4p3d] basis. This last result is better than earlier calculations of Schaefer and Harris (Phys Rev 1968, 167, 67), and compares well with the recent ones from Froese Fischer and Bunge (personal communication). In addition, using the same wave functions, CI calculations of the boron isoelectronic ion C+ have been performed obtaining an energy of −37.41027598 a.u. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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