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• W2000361556 abstract "A two-determinant spin-polarized function derivable from the spin configurations ${ensuremath{Pi}}_{i}{(ensuremath{alpha}ensuremath{beta})}_{i}{ensuremath{Pi}}_{j}{ensuremath{alpha}}_{j}$ and ${ensuremath{Pi}}_{i}{(ensuremath{beta}ensuremath{alpha})}_{i}{ensuremath{Pi}}_{j}{ensuremath{alpha}}_{j}$ is presented and applied to the boron atom using modified Slater orbitals which are solved non-self-consistently. For purposes of comparison, single-determinant polarized and nonpolarized functions with the same orbital base are also determined. For all three functions the hyperfine constant is calculated, and it is found that the constant ${a}_{s}$ [equal to 0.11 atomic units (a.u.) experimentally] changes from -49.96 to -40.33 a.u. from the one- to the two-determinant spin-polarized functions with the corresponding energy improvement from -24.503 to -24.527 a.u. (as compared to the experimental energy of -24.66 a.u. and the best spin-polarized Hartree-Fock value of -24.529 a.u.). In addition it is pointed out that cancellation difficulties in determining charge density at the nucleus from $mathrm{ns}$ pairs is greatly alleviated, and that in order to use a proper eigenfunction of ${mathrm{S}}^{2}$ we are required to include many more determinants than we are presently prepared to deal with." @default.
• W2000361556 created "2016-06-24" @default.
• W2000361556 creator A5000968470 @default.
• W2000361556 creator A5088191150 @default.
• W2000361556 date "1967-07-05" @default.
• W2000361556 modified "2023-10-18" @default.
• W2000361556 title "Two-Determinant Spin-Polarized Calculation of the Hyperfine Structure ofB11" @default.
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• W2000361556 doi "https://doi.org/10.1103/physrev.159.57" @default.
• W2000361556 hasPublicationYear "1967" @default.
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