Premium
Configuration interaction calculations on the 2 P ground state of boron atom and C + using Slater orbitals
Author(s) -
Ruiz M. Belén,
Rojas Miguel,
Chicón Guillermo,
Otto Peter
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22489
Subject(s) - wave function , slater type orbital , eigenfunction , atomic orbital , ground state , basis set , configuration interaction , atomic physics , slater determinant , chemistry , atom (system on chip) , boron , molecular orbital , physics , quantum mechanics , molecular orbital theory , molecule , eigenvalues and eigenvectors , organic chemistry , computer science , embedded system , excited state , electron
Configuration Interaction (CI) calculations on the ground 2 P 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 [4 s 3 p 2 d ] and 2157 configurations, and to an improved result of −24.64013999 a.u. for 3957 configurations and a [5 s 4 p 3 d ] 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