THEORETICAL STUDIES ON THE ELECTRONIC SPECTRA OF SUBSTITUTED AROMATIC MOLECULES: PART III. SEMIEMPIRICAL SCF CALCULATIONS FOR POLYCYCLIC ALTERNANT HYDROCARBONS

1965 ◽  
Vol 43 (6) ◽  
pp. 1761-1769 ◽  
Author(s):  
J. E. Bloor ◽  
N. Brearley
Keyword(s):  
Regression Line ◽  
Field Method ◽  
Electron Interaction ◽  
Transition Energies ◽  
Interaction Terms ◽  
Self Consistent Field ◽  
Number Formula ◽  
Alternant Hydrocarbons ◽  
The One ◽  
The Individual

The effect of changing the method of calculating repulsion integrals within the framework of the semiempirical self-consistent field method is investigated with respect to the transition energies of the alternant hydrocarbons benzene, anthracene, phenanthrene, and pyrene. Of the methods investigated, the one originally suggested by Mataga gave the best agreement with experiment. By statistical analysis of the linear relationship between the internuclear distance rpq and the bond order ppq, the regression line[Formula: see text]was obtained.The success of the Hückel LCAO procedure in correlating observed p-band transition energies with the Hückel energy number[Formula: see text](NP = No. of atoms contributing π electrons) for the highest occupied MO was shown to be due to (1) the relative unimportance of configuration interaction for this transition, (2) the invariance of the electron interaction terms calculated by the SCF method for different hydrocarbons, and (3) the identity of the Hückel energy number [Formula: see text] with the corresponding term[Formula: see text]of SCF theory, the latter value being insensitive to the method of choosing repulsion integrals even though the individual AO coefficients [Formula: see text] were quite sensitive.

Properties of Relativistic Mean-Field Theory

2007 ◽  
Author(s):  
Kenneth G. Dyall ◽  
Knut Faegri
Keyword(s):  
Mean Field Theory ◽  
Mean Field ◽  
Field Method ◽  
Basis Sets ◽  
Electron Interaction ◽  
Relativistic Mean Field ◽  
Dirac Equations ◽  
Electrons And Positrons ◽  
The One ◽  
Atomic Structure Calculations

We have previously seen how the Dirac equation for one particle requires some rather special consideration and interpretation in order to arrive at a form that is able to treat electrons and positrons on an equal footing. These problems persist also when we go to systems with more than one electron. One might think that the extension to several electrons should not introduce dramatic changes. After all, we noted that even the one-electron problem must be viewed as a many-electron (and -positron) system in order to arrive at a consistent description. The problem with introducing more electrons is that electron–electron interactions that were previously small—for the one-electron case typically arising from vacuum polarization and self-interaction—now occur to the same order as the kinetic energy and the interaction with the potential. So while a perturbative approach such as QED can use the solutions of the one-electron Dirac equations as a very good starting approximation to a more accurate description of the full system, the same would not work for a system with more electrons because it would mean neglecting interactions of the same magnitude as the zeroth-order energy. For applications to quantum chemistry, the treatment of the entire electron–electron interaction as a perturbation would be hopelessly impractical, as it is even in manyelectron relativistic atomic structure calculations. The technique for dealing with this problem is well known from nonrelativistic calculations on many-electron systems. One-particle basis sets are developed by considering the behavior of the single electron in the mean field of all the other electrons, and while this neglects a smaller part of the interaction energy, the electron correlation, it provides a suitable starting point for further variational or perturbational treatments to recover more of the electron–electron interaction. It is only natural to pursue the same approach for the relativistic case. Thus one may proceed to construct a mean-field method that can be used as a basis for the perturbation theory of QED.

Theory for electronic Raman activity of chlorophyll dimers

1983 ◽  
Vol 61 (1) ◽  
pp. 14-20 ◽  
Author(s):  
L. V. Haley ◽  
J. A. Koningstein
Keyword(s):  
Excited State ◽  
Molecular Orbital Calculation ◽  
Coupling Scheme ◽  
Interaction Terms ◽  
Singlet States ◽  
Orbital Function ◽  
Electronic Wave Function ◽  
The One ◽  
The Individual ◽  
State Wavefunctions

We present a modification of a supermolecule model of a general chlorophyll dimer, and calculate the excited state electronic Raman selection rules between the various singlet states. The model utilizes the electronic part of the total wavefunction within the strong intermolecular coupling scheme. Under this condition and the neglect of underlying orbitals, the electronic wave function of the dimer is reduced to a four orbital function with each monomer contributing one HOMO and one LUMO. Using a Hückel type molecular orbital calculation, the one electron orbital energies and coefficients of the ground and excited state wavefunctions of the dimer are obtained and are shown to depend explicitly on the ground and excited state intermolecular interaction terms. The resulting Raman activity calculation between the various excited state configurations yields two types of tensor elements: (1) contains only coordinates of the individual monomer α1 (molecule 1) and α2 (molecule 2) and are called spatially localized elements and (2) labelled spatially delocalized and contains coordinates of both monomer molecules simultaneously (α3 and α4).

scholarly journals Self-consistent field, including exchange and superposition of configurations, with some results for oxygen

1939 ◽  
Vol 238 (790) ◽  
pp. 229-247 ◽  
Keyword(s):  
Wave Functions ◽  
Radial Wave ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Approximate Wave ◽  
The One ◽  
The Individual ◽  
Single Configuration ◽  
Good Agreement

The calculation of approximate wave functions for the normal configurations of the ions O +++, O ++, O +, and neutral O, and the calculation of energy values from the wave functions, was carried out some years ago by Hartree and Black (1933)- In this work, the one-electron radial wave functions were calculated by the method of the selfconsistent field without exchange, but exchange terms were included in the calculation of the energy from these radial wave functions. In the energy calculations, the same radial wave functions were taken for each of the spectral terms arising from a single configuration; * consequently the ratios between the calculated intermultiplet separations were exactly those given by Slater’s (1929) theory of complex spectra, f The ratios between the observed intermultiplet separations, however, depart considerably from these theoretical values (for example, we have for 0 ++ ( 1 D - 1 S) / ( 3 P - 1 D), calc. 3 : 2, obs. 1.04 :1), although the energies of the individual terms, and particularly the intermultiplet separation between the lower terms, show quite a good agreement with the observed values.

EFFECTS OF DIELECTRIC MISMATCH ON THE PLASMONS IN QUANTUM WELL SYSTEMS

2003 ◽  
Vol 17 (31n32) ◽  
pp. 6073-6083
Author(s):  
XI-LI ZHANG ◽  
XUE-HUA WANG ◽  
XIN-HAI LIU ◽  
BEN-YUAN GU
Keyword(s):  
Quantum Well ◽  
Random Phase Approximation ◽  
Random Phase ◽  
Field Method ◽  
Single Quantum Well ◽  
One Dimensional ◽  
Self Consistent Field ◽  
The One ◽  
Plasmon Modes ◽  
Dielectric Mismatch

In the framework of random-phase approximation theory and applying the self-consistent field method, we study the properties of collective charge density excitations in single quantum well in consideration of dielectric mismatch. We analytically give the general solution of the image potential to the one dimensional Green's function. Our numerical results demonstrate that the dielectric mismatch between the barrier and well materials significantly changes the frequency of the intra- and inter-subband plasmon modes in contrast with dielectric match. We reasonably conclude that the image potential affects the intra- and inter-subband plasmon modes in a different way.

QUASI-CLASSICAL SELF-CONSISTENT THEORY OF ANHARMONIC CRYSTALS

1992 ◽  
Vol 06 (03n04) ◽  
pp. 367-387 ◽  
Author(s):  
V. I. ZUBOV
Keyword(s):  
Particle Density ◽  
Linear Chain ◽  
Field Method ◽  
Anharmonic Crystal ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Probability Densities ◽  
The One ◽  
Strong Anharmonicity ◽  
Infinite Linear

Using the unsymmetrized self-consistent field method the quasi-classical expansion of the one-particle density matrices is considered. The integral equations for the first quantum corrections to the classical one-particle probability densities are derived. The exact solution for the perfect crystals with the strong anharmonicity of the fourth order is found and used to calculate the first quantum correction to the effective amplitudes of the strongly anharmonic vibrations of atoms. The solution is obtained also for the semi-infinite linear chain as the simplest model of the anharmonic crystal with the surface.

PENGARUH LATIHAN RANGE OF MOTION (ROM) AKTIF ASSITIF TERHADAP RENTANG GERAK SENDI PADA LANSIA YANG MENGALAMI IMMOBILISASI FISIK

2019 ◽  
Vol 13 (2) ◽  
Author(s):  
Andri Setyorini ◽  
Niken Setyaningrum
Keyword(s):  
Range Of Motion ◽  
Human Life ◽  
The Elderly ◽  
General Purpose ◽  
Test Statistic ◽  
Physical Mobility ◽  
Motion Exercise ◽  
The One ◽  
The Individual ◽  
Active Training

Background: Elderly is the final stage of the human life cycle, that is part of the inevitable life process and will be experienced by every individual. At this stage the individual undergoes many changes both physically and mentally, especially setbacks in various functions and abilities he once had. Preliminary study in Social House Tresna Wreda Yogyakarta Budhi Luhur Units there are 16 elderly who experience physical immobilization. In the social house has done various activities for the elderly are still active, but the elderly who experienced muscle weakness is not able to follow the exercise, so it needs to do ROM (Range Of Motion) exercise.   Objective: The general purpose of this research is to know the effect of Range Of Motion (ROM) Active Assitif training to increase the range of motion of joints in elderly who experience physical immobility at Social House of Tresna Werdha Yogyakarta unit Budhi Luhur.   Methode: This study was included in the type of pre-experiment, using the One Group Pretest Posttest design in which the range of motion of the joints before (pretest) and posttest (ROM) was performed  ROM. Subjects in this study were all elderly with impaired physical mobility in Social House Tresna Wreda Yogyakarta Unit Budhi Luhur a number of 14 elderly people. Data analysis in this research use paired sample t-test statistic  Result: The result of this research shows that there is influence of ROM (Range of Motion) Active training to increase of range of motion of joints in elderly who experience physical immobility at Social House Tresna Wredha Yogyakarta Unit Budhi Luhur.  Conclusion: There is influence of ROM (Range of Motion) Active training to increase of range of motion of joints in elderly who experience physical immobility at Social House Tresna Wredha Yogyakarta Unit Budhi Luhur.

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

2018 ◽  
Author(s):  
Daniel Lambrecht ◽  
Eric Berquist
Keyword(s):  
First Principles ◽  
Linear Response ◽  
Building Blocks ◽  
Field Method ◽  
Response Property ◽  
Response Properties ◽  
Consistent Field ◽  
Molecular Building Blocks ◽  
Self Consistent ◽  
Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

PHILOSOPHICAL PROPAEDEUTICS IN THE SYSTEM OF PRESCHOOL EDUCATION

2020 ◽  
Vol 22 (11) ◽  
pp. 11-15
Author(s):  
Gan N.Yu. ◽  
Ponomareva L.I. ◽  
Obukhova K.A.
Keyword(s):  
Modern Science ◽  
Preschool Education ◽  
Modern Society ◽  
Social Relevance ◽  
The Social ◽  
Moral Problems ◽  
The Subject ◽  
The One ◽  
The Individual ◽  
And Training

Today, worldview, spiritual and moral problems that have always been reflected in education and upbringing come to the fore in society. In this situation, there is a demand for philosophical categories. One of the priority goals of education in modern conditions is the formation of a reasonable, reflexive person who is able to analyze their actions and the actions of other people. Modern science is characterized by an understanding of the absolute value and significance of childhood in the development of the individual, which implies the need for its multilateral study. In the conditions of democratization of all spheres of life, the child ceases to be a passive object of education and training, and becomes an active carrier of their own meanings of being and the subject of world creation. One of the realities of childhood is philosophizing, so it is extremely timely to address the identification of its place and role in the world of childhood. Children's philosophizing is extremely poorly studied, although the need for its analysis is becoming more obvious. Children's philosophizing is one of the forms of philosophical reflection, which has its own qualitative specificity, on the one hand, and commonality with all other forms of philosophizing, on the other. The social relevance of the proposed research lies in the fact that children's philosophizing can be considered as an intellectual indicator of a child's socialization, since the process of reflection involves the adoption and development of culture. Modern society, in contrast to the traditional one, is ready to "accept" a philosophizing child, which means that it is necessary to determine the main characteristics and conditions of children's philosophizing.

Whither the people in the ASEAN Community?

2020 ◽  
Vol 10 (3) ◽  
pp. 43-57
Author(s):  
See Seng Tan
Keyword(s):  
Southeast Asia ◽  
Political Ideology ◽  
Management Development ◽  
The Other ◽  
Asean Member ◽  
Derechos Humanos ◽  
The People ◽  
Droits Humains ◽  
The One ◽  
The Individual

Abstract: The longstanding effort to develop a people-based regionalism in Southeast Asia has been shaped by an inherent tension between the liberal inclination to privilege the individual and the community under formation, on the one hand, and the realist insistence on the primacy of the state, on the other. This article explores the conditions and constraints affecting ASEAN’s progress in remaking Southeast Asia into a people-focused and caring community in three areas: disaster management, development, and democratization (understood here as human rights). Arguably, the persistent gap in Southeast Asia between aspiration and expectation is determined less by political ideology than by the pragmatic responses of ASEAN member states to the forces of nationalism and protectionism, as well as their respective sense of local and regional responsibility.Resumen: El esfuerzo histórico para desarrollar un regionalismo basado en las personas del sudeste de Asia ha estado marcado por una tensión fundamental entre la inclinación liberal de privilegiar el individuo y la comunidad y la insistencia realista sobre la primacía del estado. Este artículo explora las condiciones y limitaciones que afectan el progreso de la ASEAN en la reestructuración de Asia sudoriental en una comunidad centrada en el cuidado de las personas en: gestión de desastres, desarrollo y democratización (i.e., derechos humanos). La brecha persistente en el sudeste asiático entre la aspiración y la expectativa está determinada por las respuestas pragmáticas de los miembros de la ASEAN sometidos a las fuerzas del nacionalismo y proteccionismo, así como su respectivo sentido de responsabilidad local y regional.Résumé: L’effort historique pour développer un régionalisme fondé sur les peuples en Asie du Sud-Est a été marqué par une tension fondamentale entre l’inclination libérale qui privilégie, d’une part, l’individu et la communauté et, d’autre part, l’insistance réaliste sur la primauté de l’État. Cet article explore les conditions et les contraintes qui nuisent aux progrès de l’ANASE dans le cadre d’une refonte de l’Asie du Sud-Est en une communauté centrée et attentive aux peuples dans trois domaines : la gestion des désastres, le développement et la démocratisation (en référence aux droits humains). Le fossé persistant en Asie du Sud-Est entre les aspirations et les attentes est vraisemblablement moins déterminé par l’idéologie politique que par les réponses pragmatiques des États membres de l’ANASE soumis aux forces du nationalisme et du protectionnisme ainsi que par leur sens respectif de la responsabilité locale et régionale.

Ummah’s Rights or Human Rights? Universalism, Individualism, and Islamic Ethics in the Twenty-first Century

2010 ◽  
Vol 27 (3) ◽  
pp. 1-23 ◽  
Author(s):  
Marie-Luisa Frick
Keyword(s):  
Human Rights ◽  
First Century ◽  
The Other ◽  
Moral Code ◽  
Bill Of Rights ◽  
Islamic Ethics ◽  
Specific Content ◽  
Societal Needs ◽  
The One ◽  
The Individual

Against the background of the trend of Islamizing human rights on the one hand, as well as increasing skepticism about the compatibility of Islam and human rights on the other, I intend to analyze the potential of Islamic ethics to meet the requirements for vitalizing the idea of human rights. I will argue that the compatibility of Islam and human rights cannot be determined merely on the basis of comparing the specific content of the Islamic moral code(s) with the rights stipulated in the International Bill of Rights, but by scanning (different conceptions of) Islamic ethics for the two indispensable formal prerequisites of any human rights conception: the principle of universalism (i.e., normative equality) and individualism (i.e., the individual enjoyment of rights). In contrast to many contemporary (political) attempts to reconcile Islam and human rights due to urgent (global) societal needs, this contribution is solely committed to philosophical reasoning. Its guiding questions are “What are the conditions for deriving both universalism and individualism from Islamic ethics?” and “What axiological axioms have to be faded out or reorganized hierarchically in return?”

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