Relation between total energy, electronic potential at the nucleus and chemical potential. Application to the helium isoelectronic series in Hartree-Fock theory

1983 ◽  
Vol 95 (2) ◽  
pp. 89-91 ◽  
Author(s):  
L.C. Balbás ◽  
J.A. Alonso ◽  
M.L. Zorita
Keyword(s):  
Total Energy ◽  
Potential Application ◽  
Chemical Potential ◽  
Hartree Fock ◽  
Isoelectronic Series ◽  
Helium Isoelectronic Series ◽  
Electronic Potential

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.

Application of Cusp-Satisfying Orbitals to Some Two-Electron Systems

1972 ◽  
Vol 50 (17) ◽  
pp. 2887-2890
Author(s):  
J. E. Brown ◽  
D. P. Chong
Keyword(s):  
Electron Density ◽  
Hydrogen Molecule ◽  
Lithium Atom ◽  
Electron Systems ◽  
Isoelectronic Series ◽  
Helium Isoelectronic Series

The kind of cusp-satisfying orbitals used earlier for the lithium atom is tested on the helium isoelectronic series and the hydrogen molecule. Excellent values are obtained for the electron density at the nucleus, Qe(0), for the atoms. The results for various wavefunctions for the hydrogen molecule are not as systematic, but are still quite reasonable.

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.

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