Accurate Numerical Hartree–Fock Self-Consistent-Field Wave Functions for Rare-Earth Ions having 4fN6s Configuration

1971 ◽  
Vol 49 (20) ◽  
pp. 2619-2620 ◽  
Author(s):  
K. M. S. Saxena ◽  
Gulzari Malli
Keyword(s):  
Rare Earth ◽  
Virial Theorem ◽  
Wave Functions ◽  
Rare Earth Ions ◽  
Hartree Fock ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Significant Figures ◽  
Field Wave

Accurate numerical Hartree–Fock (HF) self-consistent-field (SCF) wave functions have been obtained for Ce+(4f26s)4H, Pr+(4f36s)5I, Nd+(4f46s)6I, Pm+(4f56s)7H, Sm+(4f66s)8F, Eu+(4f76s)9S, Gd+(4f86s)8F, Tb+(4f96s)7H, Dy+(4f106s)6I, Ho+(4f116s)5I, and Er+(4f126s)4H rare-earth ions. In general, total energy values have an accuracy of seven significant digits. The virial theorem is satisfied to the minimum of six significant digits and the Pnl wave functions are self-consistent to at least five significant figures. Several HF parameters are also evaluated with these wave functions.

Accurate Numerical Hartree–Fock Self-Consistent-Field Wave Functions for La+, Tm+, and Yb+

1972 ◽  
Vol 50 (7) ◽  
pp. 708-709 ◽  
Author(s):  
K. M. S. Saxena
Keyword(s):  
Rare Earth ◽  
Virial Theorem ◽  
Wave Functions ◽  
Rare Earth Ions ◽  
Radial Wave ◽  
Hartree Fock ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Field Wave

Accurate numerical Hartree–Fock (HF) self-consistent-field (SCF) wave functions have been obtained for La+(4ƒ16S)3F and 1F, Tm+(4ƒ136S)3F and 1F, and Yb(4ƒ146S)2S rare-earth ions. In general, the total energy values have an accuracy of seven figures, the virial theorem is satisfied to seven significant digits, and the radial wave functions are self-consistent and without tail oscillations to three decimals. Several Hartree–Fock parameters are also evaluated with these functions.

Sign in / Sign up

Export Citation Format

Share Document