Complete Electron Spin–Spin Contact Interaction in Atoms with fn Configurations

1972 ◽  
Vol 50 (9) ◽  
pp. 870-872 ◽  
Author(s):  
K. M. S. Saxena ◽  
B. W. N. Lo ◽  
S. Fraga
Keyword(s):  
Contact Interaction ◽  
Electron Spin ◽  
Ground States ◽  
Neutral Atoms ◽  
Total Electron ◽  
Hartree Fock ◽  
Positive Ions

The total electron spin–spin contact interaction, including both the inter and intrashell contributions, has been evaluated from existing numerical Hartree–Fock functions, for the ground states of the neutral atoms and doubly and triply charged positive ions from La to Yb.

Electron Spin–Spin Contact Interaction in Atoms with fn Configurations

1971 ◽  
Vol 49 (15) ◽  
pp. 2031-2032 ◽  
Author(s):  
K. M. S. Saxena ◽  
B. W. N. Lo ◽  
S. Fraga
Keyword(s):  
Contact Interaction ◽  
Electron Spin ◽  
Numerical Calculations ◽  
Matrix Elements ◽  
Hartree Fock ◽  
The Matrix ◽  
Lanthanide Atoms

The expressions of the matrix elements of the electron spin–spin contact interaction have been tabulated for all the states arising from fn configurations. Numerical calculations have been carried out for a large number of lanthanide atoms and ions using accurate numerical Hartree–Fock functions.

Electron Spin–Spin Contact Interaction and Mass-Variation and Darwin Relativistic Corrections in Isoelectronic Series

1972 ◽  
Vol 50 (1) ◽  
pp. 42-46
Author(s):  
B. W. N. Lo ◽  
K. M. S. Saxena ◽  
S. Fraga
Keyword(s):  
Contact Interaction ◽  
Electron Spin ◽  
Mass Variation ◽  
Total Electron ◽  
Relativistic Corrections ◽  
Isoelectronic Series

The values of the total electron spin–spin contact interaction and the mass-variation and Darwin relativistic corrections have been calculated for a number of isoelectronic series. It is observed that the main contributions to these corrections, that are not negligible, are made by the inner electrons.

Slater–Condon parameters for the transition elements, evaluated from analytical Hartree–Fock functions

1968 ◽  
Vol 46 (19) ◽  
pp. 2228-2229
Author(s):  
Carolyn Fisk ◽  
Serafin Fraga
Keyword(s):  
Negative Ions ◽  
Neutral Atoms ◽  
Transition Elements ◽  
Hartree Fock ◽  
Positive Ions

The Slater–Condon integrals for the positive ions, neutral atoms, and negative ions from Sc to Zn have been evaluated from analytical Hartree–Fock functions.

Electronic Structure of the Transition Elements

1973 ◽  
Vol 51 (6) ◽  
pp. 644-647
Author(s):  
K. M. S. Saxena ◽  
S. Fraga
Keyword(s):  
Electronic Structure ◽  
Excited States ◽  
Ground State ◽  
Ground States ◽  
Negative Ions ◽  
State Function ◽  
Transition Elements ◽  
Hartree Fock ◽  
Positive Ions ◽  
Single Set

Numerical Hartree–Fock functions have been determined for the ground states and first excited states of the configurations 3dN4s0 and 3dN4s2 for the negative ions, neutral atoms, and first four positive ions of all the transition elements. The validity of the approximation, embodied in the use of a single set of parameters determined from the ground state function of a configuration for the prediction of the spectroscopic levels arising from it, has been examined in detail in the case of Fe I, 3d64s2, where independent calculations have been carried out for all the excited states.

CHARGE DENSITIES AT THE NUCLEUS

1966 ◽  
Vol 44 (12) ◽  
pp. 3131-3135 ◽  
Author(s):  
Gulzari Malli ◽  
Serafin Fraga
Keyword(s):  
Negative Ions ◽  
Basis Sets ◽  
Neutral Atoms ◽  
Charge Densities ◽  
Hartree Fock ◽  
Positive Ions ◽  
Electronic Densities ◽  
Selection Of

The electronic densities and their derivatives at the nucleus for neutral atoms, positive ions, and negative ions (for Z = 2–36) have been evaluated, using analytical Hartree–Fock functions. These values confirm the discussion given in regard to the selection of the basis sets to be used in the expansion of the orbitals.

Density-Functional Formalism

1975 ◽  
Vol 30 (12) ◽  
pp. 1516-1534 ◽  
Author(s):  
L. Szasz ◽  
I. Berrios-Pagan ◽  
G. McGinn
Keyword(s):  
Kinetic Energy ◽  
Fermi Energy ◽  
Density Functional ◽  
Neutral Atoms ◽  
Radial Part ◽  
Functional Formalism ◽  
Fermi Model ◽  
Hartree Fock ◽  
Self Energy ◽  
Positive Ions

Abstract A new Density-Functional (DF) formula is constructed for atoms. The kinetic energy of the electrons is divided into two parts: the kinetic self-energy and the orthogonalization energy where these concepts are borrowed from the pseudopotential theory. For the radial part of the ortho-gonalization energy which replaces the radial part of the Fermi-energy of the Thomas-Fermi model we derived the expression where p is the momentum, the ak's are constants and pε is the momentum width associated with the self-energy for which an expression is derived. Calculations were made for the total energies of neutral atoms, positive ions and for the He isoelectronic series. For neutral atoms the results match the Hartree-Fock energies within 1 % for atoms with N < 36; for atoms with N > 36 the results generally match the HF energes within 0.1%. For positive ions the results are fair; for the He series we achieved four or five-digit agreement between our energies and the HF results. For molecular applications a simplified model is developed in which the kinetic energy consist of the Weizsäcker term plus the Fermi energy reduced by a continuous function η(N). It is shown that the η(N) can be constructed in such a way that the energies computed closely approximate the HF energies for all neutral atoms.

Slater–Condon parameters for the atoms gallium to krypton, evaluated from analytical Hartree–Fock functions

1969 ◽  
Vol 47 (6) ◽  
pp. 637-637
Author(s):  
Carolyn Fisk ◽  
Serafin Fraga
Keyword(s):  
Negative Ions ◽  
Neutral Atoms ◽  
Hartree Fock ◽  
Positive Ions

The Slater–Condon integrals for the positive ions, neutral atoms, and negative ions from Ga to Kr have been evaluated from analytical Hartree–Fock functions.

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