Core polarization and relativistic effects competition in the first ionization potentials for some systems in the Cu, Ag, and Au isoelectronic sequences

1984 ◽  
Vol 25 (1) ◽  
pp. 77-77
Author(s):  
J. Migdalek ◽  
W. E. Baylis
Keyword(s):  
Relativistic Effects ◽  
Ionization Potentials ◽  
Core Polarization

Core polarization, relaxation, and relativistic effects in the first ionization potentials for some systems in Cu, Ag, and Au isoelectronic sequences

1982 ◽  
Vol 60 (9) ◽  
pp. 1317-1322 ◽  
Author(s):  
J. Migdalek ◽  
W. E. Baylis
Keyword(s):  
Ionization Potential ◽  
Valence Electron ◽  
Relativistic Effects ◽  
Polarization Potential ◽  
Ionization Potentials ◽  
Dipole Polarizability ◽  
Core Polarization ◽  
Hartree Fock ◽  
The Core ◽  
Single Configuration

Single-configuration relativistic Hartree – Fock values of the first ionization potentials for Cu through Kr7+, Ag through 16+, and Au through Pb3+ are computed in "frozen" and "relaxed core" approximations with and without allowance for core polarization. Effects of the polarization of the atomic core by the valence electron are included by introducing a polarization potential in the one-electron Hamiltonian of the valence electron. The core polarization potential depends on two parameters, the static dipole polarizability of the core α and the cut-off radius r0, which are chosen independently of the ionization potential data. It is demonstrated that by including the core polarization potential with a and r0 parameters which are simply chosen instead of being empirically fitted, it is still possible to account, on the average, for at least 70% of the discrepancy between the single-configuration relativistic Hartree – Fock ionization potentials and the experiment, a discrepancy usually ascribed to the contribution of valence-core electron correlations, and to bring the theoretical ionization potentials to an average agreement with experiment of around 1%. The core polarization contribution to ionization potentials is also compared with the contribution of the relaxation of the core and with relativistic effects. An estimate of 55.0 ± 0.1 eV is suggested as the best value of the ionization potential of Sb4+.

Hyperfine structure of Eu I

1965 ◽  
Vol 289 (1416) ◽  
pp. 81-96 ◽  
Keyword(s):  
Theoretical Analysis ◽  
Hyperfine Structure ◽  
Relativistic Effects ◽  
Interaction Constant ◽  
Tensor Operator ◽  
Quadrupole Moments ◽  
Core Polarization ◽  
The Core ◽  
Least Squares Fit ◽  
Good Agreement

A theoretical analysis is made of the hyperfine structure of the twelve levels of Eu I 4 f 7 ( 8 S ) 6 s 6 p using intermediate-coupled eigenfunctions obtained from a least-squares fit of the energies of the levels. Relativistic effects for the 6 p electron are calculated throughout by tensor-operator techniques. Good agreement is obtained with the observed A values, treating as parameters the polarization of the core (by the f electrons) and the hyperfine interaction constant of the 6 s electron. The magnitude of the core polarization is related to data on Eu I 4 f 7 ( 8 S ) 6s 2 , Euii 4 f 7 ( 8 s ) 6 s , and Eu III 4 f 7 ( 8 S ). The hyperfine-structure anomalies also fall into a consistent pattern. The observed B values are related to quadrupole moments of 151 Eu and 153 Eu.

scholarly journals Relativistic effects on the contribution of the local-spin-density correlation energy to ionization potentials

1983 ◽  
Vol 98 (3) ◽  
pp. 226-228 ◽  
Author(s):  
A. Savin ◽  
P. Schwerdtfeger ◽  
H. Preuss ◽  
H. Silberbach ◽  
H. Stoll
Keyword(s):  
Spin Density ◽  
Correlation Energy ◽  
Relativistic Effects ◽  
Ionization Potentials ◽  
Density Correlation ◽  
Local Spin

Z-dependence of correlation effects and f values in the sodium iso-electronic sequence

1976 ◽  
Vol 54 (14) ◽  
pp. 1465-1481 ◽  
Author(s):  
Charlotte Froese Fischer
Keyword(s):  
Theoretical Study ◽  
Ionization Potentials ◽  
Initial Increase ◽  
Correlation Effects ◽  
Core Polarization ◽  
Hartree Fock ◽  
Analytic Expressions ◽  
Beam Foil

An accurate theoretical study of ionization potentials and f values in the sodium iso-electronic sequence has been performed using a frozen core, multi-configuration Hartree-Fock procedure.The Z-dependence of core-polarization and its effect on the transition integral are investigated. The initial increase in both these quantities as Z increases is explained in terms of a relative collapse in the size of the atom. Analytic expressions are derived for 3s–3p, 3s–4p, 3p–4s, and 4s–4p transition integrals.Core-polarization has reduced the f values for the 3s–3p transitions somewhat, but still leaves a discrepancy of up to 25% between theory and recent beam–foil results.

scholarly journals Релятивистские расчеты химических свойств сверхтяжелого элемента с Z=119 и его гомологов

2021 ◽  
Vol 129 (7) ◽  
pp. 841
Author(s):  
И.И. Тупицын ◽  
А.В. Малышев ◽  
Д.А. Глазов ◽  
М.Ю. Кайгородов ◽  
Ю.С. Кожедуб ◽  
...  
Keyword(s):  
Quantum Electrodynamics ◽  
Alkali Metals ◽  
Theoretical Calculations ◽  
Chemical Properties ◽  
Relativistic Effects ◽  
Superheavy Element ◽  
Ionization Potentials ◽  
Many Body ◽  
Configuration Interaction Method ◽  
Many Body Perturbation Theory

Relativistic calculations of the electronic structure of the superheavy element of the eighth period - eka-francium (Z=119) and its homologues, which form the group of alkali metals, are performed in the framework of the configuration-interaction method and many-body perturbation theory using the basis of the Dirac-Fock-Sturm orbitals (DFS). The obtained values of the ionization potentials, electron affinities, and root-mean-square radii are compared with the corresponding values calculated within the non-relativistic approximation. A comparison with the available experimental data and the results of previous theoretical calculations is given as well. The analysis of the obtained results indicates a significant influence of the relativistic effects for the francium and eka-francium atoms, which leads to a violation of the monotonic behaviour of the listed above chemical properties as a function of the alkaline-element atomic number. In addition, the quantum electrodynamics corrections to the ionization potentials are evaluated by employing the model Lamb-shift operator (QEDMOD).

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