Two-determinant numerical self-consistent atomic orbitals: Application to 11B

Abstract

Two determinants derived from the spin functions αβαβα and βαβαα are used to determine numerical atomic orbitals for the ground state of 11B. The total energy is calculated to be −24.5401 a.u. as compared to the experimental value of −24.66 a.u. and the lowest value obtained for a single determinant numerical orbital calculation is −24.5291 a.u. While this energy value does not compare favorably with the lowest value obtained using analytical orbitals (−24.6392 a.u.) it is argued that numerical orbitals have the added benefit of being readily reproducible and extendible to more complex systems. Furthermore, after correcting for omissions in the original Hamiltonian and spin representations, the radio of hyperfine coupling constants: a1/2/a3.2 is calculated to be 5.063 as compared to the experimental value of 4.993 and a value of 5.009 obtained in one of the more accurate analytic orbital calculations, indicating that the present results are reasonably well-suited for the detailed representation of atomic structure.