984 resultados para Valence (Theoretical chemistry)
Resumo:
An immense variety of problems in theoretical physics are of the non-linear type. Non~linear partial differential equations (NPDE) have almost become the rule rather than an exception in diverse branches of physics such as fluid mechanics, field theory, particle physics, statistical physics and optics, and the construction of exact solutions of these equations constitutes one of the most vigorous activities in theoretical physics today. The thesis entitled ‘Some Non-linear Problems in Theoretical Physics’ addresses various aspects of this problem at the classical level. For obtaining exact solutions we have used mathematical tools like the bilinear operator method, base equation technique and similarity method with emphasis on its group theoretical aspects. The thesis deals with certain methods of finding exact solutions of a number of non-linear partial differential equations of importance to theoretical physics. Some of these new solutions are of relevance from the applications point of view in diverse branches such as elementary particle physics, field theory, solid state physics and non-linear optics and give some insight into the stable or unstable behavior of dynamical Systems The thesis consists of six chapters.
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Distortions in a family of conjugated polymers are studied using two complementary approaches: within a many-body valence bond approach using a transfer-matrix technique to treat the Heisenberg model of the systems, and also in terms of the tight-binding band-theoretic model with interactions limited to nearest neighbors. The computations indicate that both methods predict the presence or absence of the same distortions in most of the polymers studied.
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Man's inadvertent interference with the environment by way of indiscreL¢ industrflflization has led to the deteriorating air quality in the recent times. The search is on to find the remedies to confine the air pollution levels with in their thershold limits. Theoretical studies play A crucial role in the control and for abatment of air pollution. Improper siting of industry is one of the most common reasons for the increased levels of air pollution in urban environments. A proper and effective ecological planning is an essential first step for any region in order to reduce the effects of air pollution. By means of theoretical models one can obtain the pollutant distribution in any urban area, provided the necessary data are available with the help of which the sites for new industries could be suggested, given the emission inventory. Studies on air pollution meteorology serve and aid the planners to initate remedial actions to bring down the levels of pollution and also to out—line the control strategy. In the present thesis some theoretical studies on air pollution meteorology over South India are made. The thesis is divided into six chapters
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The origin of magnetic coupling in KNiF3 and K2 NiF4 is studied by means of an ab initio cluster model approach. By a detailed study of the mapping between eigenstates of the exact nonrelativistic and spin model Hamiltonians it is possible to obtain the magnetic coupling constant J and to compare ab initio cluster-model values with those resulting from ab initio periodic Hartree-Fock calculations. This comparison shows that J is strongly determined by two-body interactions; this is a surprising and unexpected result. The importance of the ligands surrounding the basic metal-ligand-metal interacting unit is reexamined by using two different partitions and the constrained space orbital variation method of analysis. This decomposition enables us to show that this effect is basically environmental. Finally, dynamical electronic correlation effects have found to be critical in determining the final value of the magnetic coupling constant.
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A theoretical density-functional study has been carried out to analyze the exchange coupling in the chains of CuGeO3 using discrete models. The results show a good agreement with the experimental exchange coupling constant (J) together with a strong dependence of J with the Cu-O-Cu angle. The calculation of the J values for a distorted model indicates a larger degree of dimerization than those reported previously.
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Charged and neutral oxygen vacancies in the bulk and on perfect and defective surfaces of MgO are characterized as quantum-mechanical subsystems chemically bonded to the host lattice and containing most of the charge left by the removed oxygens. Attractors of the electron density appear inside the vacancy, a necessary condition for the existence of a subsystem according to the atoms in molecules theory. The analysis of the electron localization function also shows attractors at the vacancy sites, which are associated to a localization basin shared with the valence domain of the nearest oxygens. This polyatomic superanion exhibits chemical trends guided by the formal charge and the coordination of the vacancy. The topological approach is shown to be essential to understand and predict the nature and chemical reactivity of these objects. There is not a vacancy but a coreless pseudoanion that behaves as an activated host oxygen.
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The interface of MgO/Ag(001) has been studied with density functional theory applied to slabs. We have found that regular MgO films show a small adhesion to the silver substrate, the binding can be increased in off-stoichiometric regimes, either by the presence of O vacancies at the oxide film or by a small excess of O atoms at the interface between the ceramic to the metal. By means of theoretical methods, the scanning tunneling microscopy signatures of these films is also analyzed in some detail. For defect free deposits containing 1 or 2 ML and at low voltages, tunnelling takes place from the surface Ag substrate, and at large positive voltages Mg atoms are imaged. If defects, oxygen vacancies, are present on the surface of the oxide they introduce much easier channels for tunnelling resulting in big protrusions and controlling the shape of the image, the extra O stored at the interface can also be detected for very thin films.
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Geometric parameters of binary (1:1) PdZn and PtZn alloys with CuAu-L10 structure were calculated with a density functional method. Based on the total energies, the alloys are predicted to feature equal formation energies. Calculated surface energies of PdZn and PtZn alloys show that (111) and (100) surfaces exposing stoichiometric layers are more stable than (001) and (110) surfaces comprising alternating Pd (Pt) and Zn layers. The surface energy values of alloys lie between the surface energies of the individual components, but they differ from their composition weighted averages. Compared with the pure metals, the valence d-band widths and the Pd or Pt partial densities of states at the Fermi level are dramatically reduced in PdZn and PtZn alloys. The local valence d-band density of states of Pd and Pt in the alloys resemble that of metallic Cu, suggesting that a similar catalytic performance of these systems can be related to this similarity in the local electronic structures.
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Investigations on thin films that started decades back due to scientific curiosity in the properties of a two-dimensional solid, has developed into a leading research field in recent years due to the ever expanding applications of the thin films in the fann of a variety of active and passive microminiaturized components and devices, solar cells, radiation sowces and detectors, magnetic memory devices, interference filters, refection and antireflection coatings etc. [1]. The recent environment and energy resource concerns have aroused an enonnous interest in the study of materials in thin film form suitable for renewable energy sources such as photovoltaic devices. Recognition of the immense potential applications of the chalcopyrites that can fonn homojunctions or heterojunctions for solar cell fabrication has attracted many researchers to extensive and intense research on them. In this thesis, we have started with studies performed on CuInSe, thin films, a technologically well recognized compound belonging to the l•ill-VI family of semiconductors and have riveted on investigations on the preparation and characterization of compoWlds Culn3Se5. Culn5Seg and CuIn7Se12, an interesting group of compounds related to CuInSe2 called Ordered Vacancy Compounds, having promising applications in photovoltaic devices. A pioneering work attempted on preparing and characterizing the compound Culn7Sel2 is detailed in the chapters on OVC's. Investigation on valence band splitting in avc's have also been attempted for the first time and included as the last chapter in the thesis. Some of the salient features of the chalcopyrite c.ompounds are given in the next section .of this introductory chapter.
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Four hydrazone ligands: 2-benzoylpyridine benzoyl hydrazone (HBPB), di-2-pyridyl ketone nicotinoyl hydrazone (HDKN), quinoline-2-carbaldehyde benzoyl hydrazone (HQCB), and quinoline-2-carbaldehyde nicotinoyl hydrazone (HQCN) and four of their complexes with vanadyl salts have been synthesized and characterized. Single crystals of HBPB and complexes [VO(BPB)(l2-O)]2 (1) and [VO(DKN)(l2-O)]2 ½H2O (2) were isolated and characterized by X-ray crystallography. Each of the complexes exhibits a binuclear structure where two vanadium(V) atoms are bridged by two oxygen atoms to form distorted octahedral structures within cis-N2O4 donor sets. In most complexes, the uninegative anions function as tridentate ligands, coordinating through the pyridyl- and azomethine-nitrogen atoms and enolic oxygen whereas in complex [VO(HQCN)(SO4)]SO4 4H2O (4) the ligand is coordinated in the keto form. Complexes [VO(QCB)( OMe)] 1.5H2O (3) and 4 are found to be EPR active and showed well-resolved axial anisotropy with two sets of eight line pattern
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The tough competition in the global and national markets and new trends in consumerism resulted in an increase in the volume of advertisements. Sometimes advertisers are successful in achieving their intended objectives with a particular advertisement and sometimes they are not .These factors contributed a lot towards the decision making problems of advertising agencies with regard to the selection of appropriate advertising strategies and tactics. The tough competition and large volume of advertising make the consumers confused and this even created doubts in the minds of consumers about the genuineness and reliability of manufacturers and products. These factors caused a query regarding the active role of credibility element in advertising. The proposed study examines the effects of advertising credibility in consumer health care non durable product advertising on communication effect, purchase behavior and ad skepticism. This paper examines the need for the study of advertising credibility and reviews the advertising- consumer behaviour- credibility – healthcare theories which form a basis for the study. It identifies the different components and dimensions of advertising credibility and the importance of communication effect, purchase behavior and ad skepticism. It also studies the relevance of credibility in the consumer healthcare products advertising and suggests a Theoretical Framework for the proposed study
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Analytical expressions for the Green’s function of an annular elliptical ring microstrip antenna (AERMA) are developed and reported. The modal, radiation and input impedance characteristics of the TM, modes are determined from these expressions. The resonant frequencies of odd modes are greater than that of the even modes for all TMnl modes (n = 1, 2, 3, ...) udke elliptical microstrip structures. The radiation pattern and input imedance curves of TMI2 mode on comparison with available experimental result shows good agreement whch provides an independent validation to this technique. The performance of the AERMA is then investigated as a function of thickness and substrate dielectric permittivity.
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The distribution of three important dissolved forms of nitrogen, viz. nitrate, nitrite and urea in the surface and bottom water samples collected from 27 selected hydrographic profiles, in the Arabian Sea, along the west coast of India is described. Of the three forms, nitrate concentrations were the highest and comparatively higher concentrations were observed in the bottom water. Decomposition of organic matter resulting in the release of the thermodynamically stable nitrogen species, i.e. nitrate, may be the major factor resulting in higher nitrate concentrations at these depths, where the water is also characterized by low values of dissolved oxygen and temperature. The significant positive correlation between A.O.U. and nitrate of the bottom water samples emphasizes the role of oxidative decomposition of organic matter which plays an active role in reducing the oxygen concentrations below the theoretical values since at this depth ( 200 m) the net production is taken to be zero. This is also evidenced by the negative correlation of nitrate with dissolved oxygen and temperature, for the bottom samples
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Successful management is dependent heavily on the manager’s ability to handle conflict effectively. The workforce has been increasingly becoming diversified vis-à-vis the gender, culture and ethnicity. The present work environment has in itself contributed to sowing seeds of conflict with greater diversity, hostility, complexity and newer business competencies in the work context.The classic study of Mintzberg’s Managerial roles approach (1973) also says that a manager has to spend sufficient time and energy in solving conflict as he has to take roles as a negotiator, and dispute handler. An understanding of the conflict and role that it plays in influencing employee behavior constructively or destructively is immense. Therefore conflict when left unmanaged can lead to diminished cohesiveness amongst employees, productivity and reduced organizational fitness. To manage conflict effective conflict resolution strategies that have constructive outcomes is called for. Conflict resolution style theorists opine that collaborative or integrative style, where there is high concern for task and people is considered to give positive individual and organizational outcomes, while the withdrawing /avoidance style and forcing / dominating style are considered to be ineffective in managing conflict. Though managers have typical preferences in the styles followed it need not necessarily be the typical response as it depends on the context, power relationships, emotions etc. The adoption of conflict styles of managers however is dependent on variables like gender orientation, cultural values, personality orientation, underlying relationships – public/private. The paper attempts to draw the importance of managing conflicts at workplace positively and the need for effective conflict resolution strategies. The conflict style adopted and the variables that affect the adoption of each style are discussed and possible interventions at the workplace are suggested