Analytical Hartree—Fock Functions. IV. Isoelectronic Series for 31 to 36 Electrons and Conclusions

1964 ◽  
Vol 41 (2) ◽  
pp. 303-315 ◽  
Author(s):  
Enrico Clementi
Keyword(s):  
Hartree Fock ◽  
Isoelectronic Series

scholarly journals Atomic X-ray Transition Probabilities: A Comparison of the Dipole Length, Velocity and Acceleration Forms

1984 ◽  
Vol 37 (1) ◽  
pp. 45 ◽  
Author(s):  
HM Quiney ◽  
FP Larkins
Keyword(s):  
Transition Probabilities ◽  
Nuclear Charge ◽  
Principal Quantum Number ◽  
Dipole Transition ◽  
Final States ◽  
X Ray ◽  
Hartree Fock ◽  
Isoelectronic Series ◽  
Rydberg Electron ◽  
Dipole Length

The length, velocity and acceleration forms of the dipole transition operator are examined in calculations of diagram and satellite X-ray emission probabilities in the Ne + to Ar 9 + isoelectronic series. All calculations are within the relaxed nonrelativistic Hartree-Fock framework, using separately optimized numerical wavefunctions for the initial and final electronic states. Divergence between the alternative forms of the transition moment, as the principal quantum 'number of the Rydberg electron and nuclear charge are increased, is discussed in the context of electron correlation differences between the initial and final states.

Cancellation in the transition integrals for some dipole transitions: He isoelectronic series

1980 ◽  
Vol 58 (4) ◽  
pp. 546-548 ◽  
Author(s):  
Swadesh Kumar Ghoshal ◽  
Sankar Sengupta
Keyword(s):  
Confidence Level ◽  
Wave Functions ◽  
Oscillator Strengths ◽  
Isoelectronic Sequence ◽  
Hartree Fock ◽  
Isoelectronic Series

The amount of cancellation in the transition integrals for some np–n′d and nd–n′f singlet and triplet transitions for some members of helium isoelectronic sequence is estimated with Hartree–Fock wave functions. The results may act as a measure of the confidence level that can be attributed to the values of oscillator strengths of the respective cases.

Notizen: Orbital Binding Energies within the Statistical Exchange Approximation: Ne and Ar Isoelectronic Series

1979 ◽  
Vol 34 (7) ◽  
pp. 901-902 ◽  
Author(s):  
K. D. Sen
Keyword(s):  
Binding Energies ◽  
Hartree Fock ◽  
Orbital Energies ◽  
Isoelectronic Series ◽  
Exchange Approximation ◽  
Statistical Exchange ◽  
Good Agreement

Binding energies are calculated using the orbital energies within the Kohn-Sham-Gaspar statistical exchange approx­imation for the Xe and Ar isoelectronic series, respectively. The results are generally in good agreement with the available Hartree-Fock orbital energies.

True Nuclear Magnetic Shielding Constants for Members of Isoelectronic Series with 3 to 10 Electrons

1975 ◽  
Vol 53 (1) ◽  
pp. 97-99 ◽  
Author(s):  
I. Mehrotra ◽  
K. M. S. Saxena
Keyword(s):  
Correlation Effect ◽  
Magnetic Shielding ◽  
Hartree Fock ◽  
Isoelectronic Series ◽  
Shielding Constants ◽  
True Values ◽  
Correlation Corrections ◽  
Nuclear Magnetic

True values of the nuclear magnetic shielding constants are evaluated from approximate Hartree–Fock values for members of isoelectronic series with 3 to 10 electrons after making estimates of corrections due to the correlation effect. It is found that the correlation corrections are quite small and in certain cases their values turn out to be negative.

scholarly journals Shannon, R\’enyi, Tsallis entropies of 1s$^2$-State Atomic System

2021 ◽  
Author(s):  
Hamid Al-Jibbouri
Keyword(s):  
Electron Density ◽  
Atomic Number ◽  
Atomic System ◽  
Research Topic ◽  
Hartree Fock ◽  
The Core ◽  
Isoelectronic Series ◽  
The Difference ◽  
Helium Isoelectronic Series ◽  
Good Agreement

The Shannon, R\’enyi, and Tsallis entropies of normalized electron density in position and momentum spaces are studied for the 1s${}^{2}$ state of Helium-isoelectronic series. Within single-zeta $\beta$-type orbitals ($\beta$TOs), the Hartree-Fock-Roothaan (HFR) calculations are considered and condensed on the most features of the physical results. The information quantities with atomic number deal with the interactions between the core and valence regions of the atom and thus enhance a geometrical understanding for the difference. It is assumed that the presented result might be a significant reference for further research topic on theoretical information quantities of atomic and molecular. Indeed, Our results have a good agreement in comparison with the previous published results.

ON THE EVALUATION OF THE RIGOROUS ELECTROSTATIC POTENTIAL/ATOMIC ENERGY RELATIONSHIP

2007 ◽  
Vol 06 (04) ◽  
pp. 761-788
Author(s):  
ABRAHAM F. JALBOUT
Keyword(s):  
Electrostatic Potential ◽  
Ground State ◽  
Density Functional ◽  
Nuclear Charge ◽  
Electrostatic Potentials ◽  
Atomic Energy ◽  
Hartree Fock ◽  
Isoelectronic Series ◽  
Neutral Ground

A series of atomic energy formulas that relate atomic energies to the electrostatic potentials V0 at nuclei are obtained by a series of polynomial and series fits of V0 versus nuclear charge (Z). Density functional and Hartree–Fock V0 are used for a series of fits that involve an isoelectronic series of anions, cations, and neutral ground state atoms to approximate atomic energies. Comparisons to the exact energies were performed in order to demonstrate the efficacy of the rigorous expressions.

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