Magnetic Hyperfine Structure of Lithium, Using an Approximate Projected Hartree-Fock Method

Sten Lunell
Phys. Rev. 173, 85 – Published 5 September 1968
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Abstract

An approximate projected Hartree-Fock calculation is performed for the S2 ground state of the Li atom. It is shown that the use of general spin orbitals is essential for the treatment of the spin degeneracy in many-electron atoms. The energy obtained is -7.447536 a.u., which is lower than perviously published values obtained from s orbitals only. The value for the Fermi contact term is 2.846 a03, which is 97.9% of the experimental one. A natural spin-orbital analysis of the wave function is performed.

  • Received 15 March 1968

DOI:https://doi.org/10.1103/PhysRev.173.85

©1968 American Physical Society

Authors & Affiliations

Sten Lunell

  • Quantum Chemistry Group for Research in Atomic, Molecular, and Solid State Theory, Uppsala University, Uppsala, Sweden

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Vol. 173, Iss. 1 — September 1968

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