Abstract
An approximate projected Hartree-Fock calculation is performed for the 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 orbitals only. The value for the Fermi contact term is , 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