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.

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.

Radial wave functions with exchange for Va 2+ , Kr and Ag +

1958 ◽  
Vol 247 (1250) ◽  
pp. 390-399 ◽  
Keyword(s):  
Wave Functions ◽  
Initial Slope ◽  
Radial Wave ◽  
University Of Toronto ◽  
Hartree Fock ◽  
Consistent Field ◽  
Self Consistent ◽  
Physical Approximation ◽  
Self Consistent Field ◽  
The University

A generalized program for calculating atomic radial wave functions with exchange has been prepared for the Ferranti computer (FERUT) at the University of Toronto, and is described in a separate paper. This program has now been applied to V 2+ , Kr and Ag + . The wave functions for these atoms, together with the energy and initial slope parameters, are presented to the accuracy justified by the physical approximation of the Hartree–Fock formulation. The configurations of Kr and Ag + are considerably larger than any which have previously been treated by the self-consistent field process with exchange.

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