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.

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.

Slater–Condon parameters evaluated from analytical Hartree–Fock functions

1968 ◽  
Vol 46 (9) ◽  
pp. 1140-1141 ◽  
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 He to Ar have been evaluated from analytical Hartree–Fock functions.

scholarly journals Dissociation, recombination and attachment processes in the upper atmosphere II. The rate of recombination

1939 ◽  
Vol 170 (942) ◽  
pp. 322-340 ◽  
Keyword(s):  
Negative Ions ◽  
Neutral Molecule ◽  
Upper Atmosphere ◽  
The Other ◽  
Negative Ion ◽  
Neutral Atoms ◽  
Attachment Rate ◽  
Additional Advantage ◽  
Positive Ions ◽  
Positive Ion

The ionized regions of the upper atmosphere include, not only neutral atoms and molecules, electrons and positive ions, but also negative ions. Of these, electrons are alone effective in producing reflexion of wireless waves; so that an electron attached to a neutral molecule to form a negative ion is as effectively removed from active participation in these phenomena as one recombined with a positive ion to form a neutral molecule. The decay of electron density at night has been attributed by some authors to recombination with positive.ions and by others to attachment by neutral molecules. The first process is in agreement with the observed law of decay and has the additional advantage of making it easily possible to understand the formation of layers of concentrated ionization; on the other hand, the chance of attachment to a molecule per impact would have to be extremely small for the attachment rate to be negligible, since the number of collisions per second with neutral atoms is very much greater than with positive ions.

Fine Structure Intervals in Transition Elements

1975 ◽  
Vol 53 (21) ◽  
pp. 2421-2427 ◽  
Author(s):  
Jacek Karwowski ◽  
K. M. S. Saxena ◽  
Serafin Fraga
Keyword(s):  
Fine Structure ◽  
Ground State ◽  
Orbit Interaction ◽  
Matrix Elements ◽  
Transition Elements ◽  
Hartree Fock ◽  
Positive Ions ◽  
Transition Series ◽  
The Matrix ◽  
New Formulation

A new formulation for the evaluation of the matrix elements of the spin-own orbit interaction in many-electron atoms has been applied to the evaluation of the interaction matrices for pN, dN, and fN configurations, using functions that are simultaneous eigenfunctions of the operators J2, L2,S2, and.Jz; the complete results are available as indicated in the text. Using this formulation, the fine structure intervals for the ground states of the neutral atoms and the first three positive ions of the elements of the three transition series have been calculated within the framework of the monoconfigurational approximation, including the electrostatic and spin-own orbit interaction between the states arising from the configuration under consideration. In each case, the spin–orbit parameter and the set of Slater–Condon integrals, obtained from the numerical Hartree–Fock function for the ground state, were used.

On the hyperfine structure of paramagnetic resonance: the s -electron effect

1955 ◽  
Vol 230 (1181) ◽  
pp. 169-187 ◽  
Keyword(s):  
Neutral Atoms ◽  
Transition Elements ◽  
Paramagnetic Resonance ◽  
Electron Effect ◽  
Hartree Fock ◽  
Full Explanation ◽  
Unpaired Spin ◽  
Paramagnetic Ions ◽  
The Right ◽  
Open Question

Unpaired s -electrons play an important part in hyperfine spectra, even when the nominal spectroscopic configuration contains no unpaired s -electrons. This situation occurs in paramagnetic resonance and optical spectra. A survey of the experimental evidence for the effect is given in relation to the paramagnetic ions and the neutral atoms of the 3 d transition elements. It appears that the central density of unpaired spin is nearly the same in all the ions of the group for which experimental data are available, while for the neutral atoms it is more variable, but of the same general magnitude. A calculation of the magnitude of the effect is attempted from first principles, starting from the Hartree–Fock self-consistent wave functions as a first approximation, and adding configurations in which 3 s -, 2 s - and 1 s -electrons are promoted. The promotion of a 3 s -electron is described by an integro-differential equation, which has been solved numerically in one particular case. The contribution turns out of the right sign but ten times smaller than the observed value. Promotion of 2 s - and l s -electrons yield similar equations, which, however, have not been solved, owing to the excessive labour involved. There is no reason to believe that they would not give smaller contributions still. The full explanation of the s -electron effect is thus still an open question.

Sign in / Sign up

Export Citation Format

Share Document