Accurate Numerical Hartree-Fock Self-Consistent-Field Wave Functions for ${Ce}^{3 +}$ , ${La}^{2 +}$ , ${Yb}^{3 +}$ , ${Tm}^{2 +}$ , and ${Yb}^{2 +}$

1 April 1972

journal article
research article
Published by American Physical Society (APS) in Physical Review A

Vol. 5 (4) , 1619-1620
https://doi.org/10.1103/physreva.5.1619

Abstract

Accurate numerical Hartree-Fock (HF) self-consistent-field (SCF) wave functions have been obtained for

{Ce}^{3 +} (4 f^{1}) {}^{2}F

{La}^{2 +} (4 f^{1}) {}^{2}F

{Yb}^{3 +} (4 f^{13}) {}^{2}F

{Tm}^{2 +} (4 f^{13}) {}^{2}F

, and

{Yb}^{2 +} (4 f^{14}) {}^{1}S

rare-earth ions. In each case, the virial theorem is satisfied to at least six digits and the

P_{nl}

radial functions are self-consistent and without "tail-oscillations" to three decimal places. Several HF parameters are also evaluated with these wave functions.

Keywords

This publication has 10 references indexed in Scilit:

Accurate Numerical Hartree-Fock Self-Consistent-Field Wave Functions for Rare-Earth Ions
Physical Review A, 1971
A multi-configuration Hartree-Fock program
Computer Physics Communications, 1970
Long-Range Behavior of Hartree-Fock Orbitals
Physical Review B, 1969
Symmetry Properties of the Spin-Spin Contact Hamiltonian
Physical Review B, 1968
Theory of Spin-Orbit Coupling in Atoms. III
Physical Review B, 1964
NUMERICAL SOLUTION OF THE HARTREE–FOCK EQUATIONS
Canadian Journal of Physics, 1963
Theory of spin-orbit coupling in atoms I. Derivation of the spin-orbit coupling constant
Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1962
Theoretical Investigation of Some Magnetic and Spectroscopic Properties of Rare-Earth Ions
Physical Review B, 1962
Scaling problem, virial theorem, and connected relations in quantum mechanics
Journal of Molecular Spectroscopy, 1959
Mutual Magnetic Interactions of Electrons
Physical Review B, 1947

Accurate Numerical Hartree-Fock Self-Consistent-Field Wave Functions for Ce3+, La2+, Yb3+, Tm2+, and Yb2+

Abstract

Keywords

Accurate Numerical Hartree-Fock Self-Consistent-Field Wave Functions for ${Ce}^{3 +}$ , ${La}^{2 +}$ , ${Yb}^{3 +}$ , ${Tm}^{2 +}$ , and ${Yb}^{2 +}$