Influence of relativistic valence-core correlation on p-state fine structure in some univalent systems

1981 ◽  
Vol 59 (6) ◽  
pp. 769-774 ◽  
Author(s):  
J. Migdalek ◽  
W. E. Baylis
Keyword(s):  
Fine Structure ◽  
Valence Electron ◽  
Closed Shell ◽  
Polarization Potential ◽  
Atomic Core ◽  
Hartree Fock ◽  
The Core ◽  
Ab Initio Approach ◽  
The One ◽  
Single Configuration

Single-configuration relativistic Hartree–Fock values of fine-structure separations are calculated for p-levels in systems with a single electron outside a closed-shell core, both with and without allowance for relaxation and polarization of the core. Effects of the polarization of the atomic core by the valence electron are included by the addition of a polarization potential to the one-electron Hamiltonian. The results obtained generally compare well with available experimental data and indicate a significant influence of core polarization on fine-structure splittings. Contributions of the relaxation of the core are considerable only for the heavier systems. The choice of the cut-off parameter r0 in the polarization potential, as well as of the shape of the cut-off function, and the success of the ab initio approach are discussed. It is suggested that for indium and thallium, in contrast to the case for rubidium, silver, and gold, the simplified picture of a core plus a single valence electron is no longer entirely satisfactory.

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+.

Über die Erweiterung der Hartree-Fockschen Näherung durch Korrelationsfunktion

1959 ◽  
Vol 14 (12) ◽  
pp. 1014-1020 ◽  
Author(s):  
Levente Szász
Keyword(s):  
Minimum Principle ◽  
Hamiltonian Operator ◽  
Electron Wave ◽  
Core Electron ◽  
Atomic Core ◽  
Hartree Fock ◽  
The Core ◽  
Valence Electrons ◽  
Core Electrons

To take into account the correlation between the valence electrons of an atom with N core electrons and two valence electrons we make use of the trial function suggested by FOCKWESSELOW and PETRASHEN(Here Ãis the antisymmetrisation operator, φ1, φ2,...,φN are the atomic core one-electron wave functions and Φ is the two-electron wave function of the valence electrons.)We study the question: which system of equations will provide us with the best determination of the functions φ1, φ2,...,Φ? With the aid of the energy minimum principle it is shown that if one neglects the effect of the valence electrons on the atomic core the core electron functions can be determined from the HARTREE-FOCK equations HF φi=Eiφi, (HF= HARTREE-FOCK HAMILTONian operator. i =1,2..... N) while the valence electron function satisfies the equation:{The operator [1— Ω(1,2)] is a projection operator with the following property: if one expands the function Φ(1,2) in terms of the functions of the operator HF (1) +HF (2) then the operator [1— Ω(1,2)] removes the core functions φ1,φ2,...,φN from the expansion.}

Higher Order Core Polarization Contributions to the Effective Interaction in 42Ca – 42Sc

1973 ◽  
Vol 51 (21) ◽  
pp. 2275-2282 ◽  
Author(s):  
A. M. Jopko ◽  
Donald W. L. Sprung
Keyword(s):  
Numerical Calculation ◽  
Effective Interaction ◽  
Closed Shell ◽  
Higher Order ◽  
Core Polarization ◽  
Polarization Contribution ◽  
The Core ◽  
The One

A numerical calculation of the core polarization of the effective interaction between nucléons outside the 40Ca closed shell has been carried out, taking account of several higher order processes suggested by Kirson. These are a systematic inclusion of particle–hole scattering, self-screening of phonons, and modification of the one-particle to two-particle, one-hole vertex. These processes have the same effect as in the earlier calculation for 16O; namely, the final result is a very small net core polarization contribution to the effective interaction, which cannot explain the low-lying spectra.

Relativistic Hartree–Fock and model-potential ionization energies and oscillator strengths for transitions in the principal, sharp, and diffuse series of neutral rubidium and silver with allowance for core polarization

1979 ◽  
Vol 57 (10) ◽  
pp. 1708-1718 ◽  
Author(s):  
J. Migdałek ◽  
W. E. Baylis
Keyword(s):  
Model Potential ◽  
Oscillator Strengths ◽  
Core Polarization ◽  
Ionization Energies ◽  
Hartree Fock ◽  
Dipole Moment Operator ◽  
Exchange Effects ◽  
Moment Operator ◽  
The One ◽  
Single Configuration

Relativistic single-configuration Hartree–Fock computations of ionization energies and oscillator strengths for transitions in principal, sharp, and diffuse series of neutral rubidium and silver spectra have been performed both with and without allowance for core polarization and are compared with several model-potential calculations. The effect of polarization of the atomic core by the valence electron is included by introducing a polarization potential in the one-electron Hamiltonian and by employing the corresponding correction to the dipole-moment operator of the transition. The results obtained compare well with available experimental data and indicate a significant influence of core polarization on both ionization energies and oscillator strengths. The inclusion of polarization and exchange effects in the model-potential approach and the choice of free parameters is discussed.

SCF-Rechnungen ohne vorgegebene Basis am Beispiel BH3

1970 ◽  
Vol 25 (6) ◽  
pp. 816-822
Author(s):  
Horst Frühbeis ◽  
Friedrich Franz Seelig
Keyword(s):  
Closed Shell ◽  
Approximate Solutions ◽  
Basis Functions ◽  
Basis Set ◽  
Test Substance ◽  
Linear Combinations ◽  
Independent Manner ◽  
Hartree Fock ◽  
Numerical Analytical Method ◽  
The One

Abstract Approximate solutions of the original Hartree-Fock-equation for the ground state of closed-shell molecules of arbitrary symmetry are attained by a combined numerical-analytical method. In a first step the one electron Schrödinger-equation for a conveniently guessed potential is solved by a numerical method described in previous papers. These MOs are approximated by linear combinations of basis functions of Gaussian type (GTF) in a variant of curve fitting varying all parameters of the GTFs. Principally they serve only to calculate the Coulomb and exchange potentials that are fed back into the conventional iterative procedure, but they can be used as an optimum basis set derived in an independent manner. Computations are made by a Fortran-IV program whose structure is briefly sketched. BH3 is used as a test substance.

The Salvage of Ideas: Schumpeter and the Core Problems Still Confronting Economics

2003 ◽  
pp. 15-26
Author(s):  
P. Wynarczyk
Keyword(s):  
The Other ◽  
The Core ◽  
Other Hand ◽  
The One

Two aspects of Schumpeter' legacy are analyzed in the article. On the one hand, he can be viewed as the custodian of the neoclassical harvest supplementing to its stock of inherited knowledge. On the other hand, the innovative character of his works is emphasized that allows to consider him a proponent of hetherodoxy. It is stressed that Schumpeter's revolutionary challenge can lead to radical changes in modern economics.

AFRICAN WOMEN AND FORBIDDEN GROUNDS: FEMALE SEXUALITY AND SELF-DETERMINATION IN AFRICAN LITERATURE

Imbizo ◽  
2017 ◽  
Vol 7 (1) ◽  
pp. 40-54
Author(s):  
Oyeh O. Otu
Keyword(s):  
Female Sexuality ◽  
Sense Of Self ◽  
African Literature ◽  
The Other ◽  
Self Determination ◽  
African Women ◽  
The Core ◽  
The Many ◽  
The One ◽  
Sexual Repression

This article examines how female conditioning and sexual repression affect the woman’s sense of self, womanhood, identity and her place in society. It argues that the woman’s body is at the core of the many sites of gender struggles/ politics. Accordingly, the woman’s body must be decolonised for her to attain true emancipation. On the one hand, this study identifies the grave consequences of sexual repression, how it robs women of their freedom to choose whom to love or marry, the freedom to seek legal redress against sexual abuse and terror, and how it hinders their quest for self-determination. On the other hand, it underscores the need to give women sexual freedom that must be respected and enforced by law for the overall good of society.

Evaluation of Road Utilisation as Space For Holding Social Ceremonies in Indigenous Residential Area of Ogbomoso, Nigeria

2018 ◽  
Vol 1 (March 2018) ◽  
Author(s):  
S.A Okanlawon ◽  
O.O Odunjo ◽  
S.A Olaniyan
Keyword(s):  
Transport Infrastructure ◽  
Noisy Environment ◽  
Policy Makers ◽  
The Core ◽  
Local Roads ◽  
Strict Enforcement ◽  
The Mean ◽  
The One ◽  
The City ◽  
The Town

This study examined Residents’ evaluation of turning transport infrastructure (road) to spaces for holding social ceremonies in the indigenous residential zone of Ogbomoso, Oyo State, Nigeria. Upon stratifying the city into the three identifiable zones, the core, otherwise known as the indigenous residential zone was isolated for study. Of the twenty (20) political wards in the two local government areas of the town, fifteen (15) wards that were located in the indigenous zone constituted the study area. Respondents were selected along one out of every three (33.3%) of the Trunk — C (local) roads being the one mostly used for the purpose in the study area. The respondents were the residents, commercial motorists, commercial motorcyclists, and celebrants. Six hundred and forty-two (642) copies of questionnaire were administered and harvested on the spot. The Mean Analysis generated from the respondents’ rating of twelve perceived hazards listed in the questionnaire were then used to determine respondents’ most highly rated perceived consequences of the practice. These were noisy environment, Blockage of drainage by waste, and Endangering the life of the sick on the way to hospital; the most highly rated reasons why the practice came into being; and level of acceptability of the practice which was found to be very unacceptable in the study area. Policy makers should therefore focus their attention on strict enforcement of the law prohibiting the practice in order to ensure more cordial relationship among the citizenry, seeing citizens’ unacceptability of the practice in the study area.

Interactional means of teaming up: enacting the features of contemporary working life in a theater performance

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Riikka Nissi ◽  
Melisa Stevanovic
Keyword(s):  
Working Life ◽  
Social World ◽  
The Other ◽  
Social Setting ◽  
Live Performance ◽  
Societal Issues ◽  
The Core ◽  
The Social ◽  
Workplace Organization ◽  
The One

Abstract The article examines how the aspects of the social world are enacted in a theater play. The data come from a videotaped performance of a professional theater, portraying a story about a workplace organization going through a personnel training program. The aim of the study is to show how the core theme of the play – the teaming up of the personnel – is constructed in the live performance through a range of interactional means. By focusing on four core episodes of the play, the study on the one hand points out to the multiple changes taking place both within and between the different episodes of the play. On the other hand, the episodes of collective action involving the semiotic resources of singing and dancing are shown to represent the ideals of teamwork in distinct ways. The study contributes to the understanding of socially and politically oriented theater as a distinct, pre-rehearsed social setting and the means and practices that it deploys when enacting the aspects of the contemporary societal issues.

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