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Electronic Structure of Atomic Boron
Phys. Rev. 167, 67 – Published 5 March, 1968
DOI: https://doi.org/10.1103/PhysRev.167.67
Abstract
The electronic structure of the ground state of the boron atom has been studied using configuration interaction. A 187-configuration function yielded an energy of -24.6392 hartrees, which corresponds to 88.3% of the correlation energy. The separability of different types of single and double excitations from the Hartree-Fock ground state was investigated. The sum of the energy increments found for single and double excitations amounted to 88.1% of the correlation energy; when the same functions were used simultaneously in a full configuration interaction, the calculated energy included 86.3% of the correlation energy. Triple and quadruple excitations accounted for 2% of the correlation energy. A relatively good five-configuration wave function is also given.
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