Mestrado em Física

URI Permanente para esta coleção

http://repositorio.ufes.br/handle/10/17494

Nível: Mestrado Acadêmico
Ano de início: 1992
Conceito atual na CAPES: 4
Ato normativo: Parecer CES/CNE nº 487/2018, homologado pela Port. MEC 609, publicado no DOU em 18/03/2019.
Periodicidade de seleção: Semestral
Área(s) de concentração: Física
Url do curso: https://fisica.ufes.br/pt-br/pos-graduacao/PPGFis/detalhes-do-curso?id=1508

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Agora exibindo 1 - 20 de 97

A Supercondutividade e o Formalismo de Nambu
(Universidade Federal do Espírito Santo, 2013-04-26) Eleutério, Fernando Henrique Santos; Belich Junior, Humberto; Hernaski, Carlos André; Passos, Carlos Augusto Cardoso; Orlando, Marcos Tadeu DAzeredo; Belich Junior, Humberto
In this paper we presented a study of the superconducting phase transition, which outlines the thermodynamics involved in a description of the mean field (order parameter). The Ginzburg-Landau model uses an order-parameter-dependent functional to describe the thermodynamic phase transition involving. The free energy function given in terms of this parameter provides the essential elements to extract the behavior of entropy, specific heat, and the number of superelectrons. However, this model does not explain how the pair of electrons can overcome the Coulomb repulsion energy and stabilize. Using the formalism of Nambu it is possible to expose how this occurs. On the other hand, the superconducting ceramics (eg, Hg, Re-1223, studied at the Group of Applied Physics UFES) consist of grains that form an interpenetrating set Josephson microjunction (the "weak-link"). Thus one can use the concepts in this type of join to present the microscopic physical processes involved in high-temperature superconductors. Finally, in this thesis one describes the formation of this type of joint.
Algumas considerações sobre conjuntos de bases para cálculos de propriedades elétricas
(Universidade Federal do Espírito Santo, 2009-10-13) Arruda, Priscilla Mendes; Canal Neto, Antônio; Muniz, Eduardo Perini; Franco, Mauro Lúcio; Jorge, Francisco Elias; Canal Neto, Antônio
Recently, segmented contracted basis sets of double, triple, and quadruple zeta valence quality plus polarization functions (XZP, X=D, T, and Q, respectively) for the atoms from H to Ar were reported. In this work, with the objective of having a better description of polarizabilities, the QZP set was augmented with diffuse (s and p symmetries) and polarization (p, d, f, and g symmetries) functions that were chosen to maximize the mean dipole polarizability at the UHF and UMP2 levels, respectively. At the HF and B3LYP levels of theory, electric dipole moment and static polarizability for a sample of molecules were evaluated. Comparison with experimental data and results obtained with a similar size basis set, whose diffuse functions were optimized for the ground state energy of the anion, was done
Análise quantitativa dos teores de lignina e celulose em materiais de biomassa por RMN de 13C no estado sólido
(Universidade Federal do Espírito Santo, 2015-06-19) Cipriano, Daniel Fernandes; Freitas, Jair Carlos Checon de; Azevedo, Eduardo Ribeiro de; Alfonso, Jorge Luis Gonzalez; Schettino Junior, Miguel Ângelo
This work is dedicated to the study and development of an experimental method that allows the use of solid state 13C nuclear magnetic resonance (NMR) spectroscopy, with cross polarization (CP) and magic angle spinning (MAS), to determine the lignin and cellulose contents in lignocellulosic materials. The validity of the method was tested on di erent biomass materials by comparison to the corresponding contents obtained by the Klason method. The method was also used in a comparative study of sugarcane bagasse samples subjected to acid treatments for di erent times. For the development of the method, standard samples of cellulose and lignin as well as mixtures of both materials in known proportions were analyzed by 13C CP/MAS NMR. After acquiring the NMR spectra, graphs were constructed relating the intensity of selected spectral regions to the mass of the component responsible for that intensity. It was observed that the lignin contents of most of the analyzed lignocellulosic materials agreed well with the contents determined directly by chemical analysis. On the other hand, the cellulose contents were not correctly predicted, possibly due to the overlap of hemicellulose and cellulose signals in the NMR spectra. Regarding the acid-treated sugarcane bagasse samples, an increase in the lignin contents of the samples subjected to longer acid treatments was observed, concomitantly with the increase in the fraction of structurally ordered cellulose.
Análise termobarométrica aplicada à decomposição do oxalato de cálcio hidratado.
(Universidade Federal do Espírito Santo, 2017-04-10) Cevolani, Messias Bicalho; Cunha, Alfredo Gonçalves; Oliveira, José Roberto de; Alfonso, Jorge Luis Gonzales; Bueno, Thiago Eduardo Pedreira
This work is concerned with the characterization of the Thermobarometric Analysis technique applied to the decomposition of Calcium Oxalate Monohydrate (CaC2O4.H2O). This decomposition occurs in three steps with three different gaseous products. This is a technique that makes it possible to obtain direct measurements of temperature and pressure simultaneously during the heat treatment process, this was done in constant volume inside a quartz bulb. Consequently, it was possible to identify thermodynamic parameters of the phase transition and verify the energy conservation quantity such as enthalpy, entropy and Gibbs free energy through the pressure and temperature measurements. The samples were decomposed by varying systematically the initial experimental conditions such as mass, heating rate, heat treatment final temperature and initial pressure. The present results allowed the identification and description of several physical phenomena related to the compound decomposition process. It was possible to identify that an increase in pressure displaced the of the first and third steps transition temperature to higher levels. In the second transition step, the increase in pressure caused the transition temperature to move to lower levels. It has been observed a proportional relationship between mass and the pressure for each transition steps. Therefore, the mass variation also displaces the transition temperatures of the three decomposition steps. Analyzing the initial pressures of each experiment, it was possible to identify a small amounts of H2O, such as humidity, in many samples and in the quartz bulb dedicated to the process. The amount of H2O relative to this humidity is exponential in relation to the initial pressure used to close the ampoules. In this work, it also discovered some limitations of the Thermobarometric Analysis technique when applied to the decomposition of CaC2O4.H2O. By this way, the temperature range limited to 800°C was identified as the most adequate for the experiments of this work.
Anisotropia unidirecional anômala induzida em bicamadas NiFe/IrMn
(Universidade Federal do Espírito Santo, 2015-08-31) Krohling, Alisson Carlos; Nascimento, Valberto Pedruzzi; Bueno, Thiago Eduardo Pedreira; Pereira, Rodrigo Dias; Moscon, Paulo Sérgio; Caetano, Edson Passamani
In this Master dissertation, anomalous unidirectional anisotropy and Exchange Bias effect on multilayer Si(100)/Ta(3nm)/NiFe(3nm)/IrMn(7nm)/Ta(1nm), prepared at room temperature by DC Sputtering, were systematically studied by X-ray difraction and magnetization measurements. In particular, as-prepared and heat at 600 K samples were investigated by X-ray diffraction in low (reflectivity) and high (conventional) angle geometries to characterize the bulk and interface film structural properties. Magnetization measurements, performed in a broad temperature range (300 - 600 K), were done to study magnetic properties of these two samples (as-prepared and annealed). Room temperature M(H) curves have shown a horizontal loop shift effect for the as-prepared sample. This effect was here associated with an anomalous unidirectional anisotropy induced during the sample preparation procedure (intrinsic properties), i. e., an effect that is present before the field cooling process needed to induce the Exchange bias effect. This anomalous behavior, observed in as-prepared Si(100)/Ta(3nm)/NiFe(3nm)/IrMn(7nm)/Ta(1nm) film, may be explained assuming an interface interduffusion effect without structural change at the Ta/NiFe interface. This interdiffusion effect, that occurs during the sample preparation, favors a magnetically harder NiFeTa phase (when compared with the NiFe phase); consequently there will be for the as-prepared film two magnetic contributions: (i) a soft NiFe phase magnetically coupled to the IrMn layer and that will be responsible for the observed horizontal loop shift effect (anomalous unidirectional anisotropy) and (ii) a harder NiFeTa phase, which is not influenced by the anomalous unidirectional anisotropy, but that have their magnetic moments rotated incoherently with those spins of the NiFe layer. The combination of low and high temperatures magnetic and structural data indicates that it is possible to remove this anomalous anisotropy when the sample is heated around the interval 520-570 K, which is the blocking temperature range of this effect. However, the high temperature data suggest an enhancement of the interface atomic interdiffusions Ta/NiFe and NiFe/IrMn, leading to a sample degradation as well as formation of a NiFeIrMnTa phase, with a completely disappearance of the NiFe contribution.
Aprendizagem de máquina aplicada a métodos de classificação de supernovas
(Universidade Federal do Espírito Santo, 2018-09-06) Silva, Rodrigo Duarte; Casarini, Luciano; Marra, Valerio; Fabris, Júlio César; Reis, Ribamar Rondon de Rezende dos
Future observational research with investments, telescopes and technologies never before seen, are being proposed in an attempt to unravel the mysteries of the Universe. In our work, we provide an overview of this scenario, with special attention to the classification of supernovae that will be done by LSST (Large Synoptic Survey Telescope) from 2022. Initially, we introduce the physics that involve the Supernova event and its observation, with the objective of treating the problem of photometric classification of supernovae. We provide important references in the use of different machine learning and neural networks for this purpose. We include results from the use of some of the computational methods and the theory behind them, highlighting their potentialities and vunerabilities. Machine learning methods may involve supervision or not. We aim to describe the application of these powerful tools in the analysis of observational data and verify unexpected results.
As supernovas tipo Ia e a cosmologia
(Universidade Federal do Espírito Santo, 2010-08-09) Oliveira, Paulo Louzada Castro de; Fabris, Júlio César; Ricaldi, William Santiago Hipolito; Alcaniz, Jailson Souza de
This dissertation is dedicated to the investigation on the nature of the dark matter and dark energy in the Universe through the technique that uses the observations of explosions os supernovae type Ia as indicators of distances, used at the end of the last century to detect the acelerated expansion of the Universe. Since then some projects dedicated to observation of supernovae where executed and published their results, which are used here to estimate parameters and compare cosmological models. The objective of this work is to study the power of the test based on the distances to supernovae and its response to different cosmological models and free parameters. To begin with we review the standard model of Cosmology and the evidences that suport the existance of dark matter and dark energy, followed by a study on the supernovae itself and its various observational and astrophysical aspects that allow the construction of the magnitude calibration techniques and the estimatives of its distances. Before moving on to the cosmological analyses we introduce the appropriate tool which is the bayesian statistics, studied here only in its basic tools and aplications. At last we aply these tools to the supernovae data sets available in the literature know as the Gold, SNLS, Essence and Constitution, to study some cosmological models, beginning with the concordance ?CDM model and the ?CDM parametrization that tests the supposition that ?X = -1 for the dark energy. After that we test two dynamical vaccum energy ?(t) models and a special case of the quartessence Generalized Chaplygin Gas model. The results show that when used alone the supernovae data sets leeds to quite less expressive results when compared to the literature where they are used together with other evidences. And also two of the data sets including the most up to date show unexpected irregularities that point to the existance of still uncontrolled effects on the magnitude calibration techniques. Both results show that the cosmological test based on supernovae data will go through another significant improvement on its quality in the near future.
Cálculos de Propriedades Eletrônicas e Magnéticas de ligas tipo Heusler Ni2MnGa1-xSnx (0 ≤ x ≤ 1)
(Universidade Federal do Espírito Santo, 2012-10-30) Marcelo, Cesar Abraham Castañe da; Caetano, Edson Passamani; Gomes, Angelo Marcio de Souza; Caetano, Edson Passamani; Alfonso, Jorge Luis Gonzalez; Scopel, Wanderlã Luis
Using Density Funcional Theory method, we performed a systematic study on structural, electronic and magnetic properties of the Ni2MnGa Heusler alloy when Gaatoms are gradually substituted by Sn. As main results, we observed that in the Ni2MnGa1-xSnx Heusler-type alloys (0 = x = 1), the Sn-substitution leads to a linear increase of the lattice parameter of the L21- type cell, which reduces its internal stress. The Sn-substitution also favors, on the one hand, an increasing of Mn-magnetic moments, but, on the other hand, it provokes a reduction of Ni-moments. These magnetic moment behaviors lead to a gradual reduction of the total magnetic moments of the Ni2MnGa1-xSnx Heusler-type alloys, in agreement with experimental observations that suggest a decreasing of the magnetization of the L21-phase with the increase of the Sn-content. Taking into account chemical disorders among Mn and Ga (or Sn) atoms in pure Ni2MnZ (Z = Ga or Sn) Heusler alloys, we determined the most favorable energetic spin configurations, when antiferromagnetic interactions are present in these alloys. In addition, we demonstrated that in the Ni2MnGa Heusler alloy, antiferromagnetic states are more energetically favorable than that in the Ni2MnSn compound; a result that may explain the existence of martensitic phase transformation in pure Ga- compound since these interactions are responsible for the structural transformation.
Caracterização estrutural dos compostos Ca2MnReO6 e Ca1,8Ce0,2MnReO6 através da técnica de absorção de raio X
(Universidade Federal do Espírito Santo, 2014-11-24) Rodrigues, Erika Laurina Oliveira; Orlando, Marcos Tadeu D’Azeredo; Lourenço, José André; Takeuchi, Armando Yoshihaki; Muccillo, Eliana Navarro dos Santos; Orlando, Marcos Tadeu DAzeredo
In this work will be presented a description about the synthesis methodsusing solid state reaction using the encapsulated quartz tube technique and a description about the morphogolical and strutural characteristics of the compounds Ca2MnReO6and Ca1,8Ce0,2MnReO6. The analysis of the diffraction patternusing Rietveld show us that the dopped sample doped with 5% cerium is monophasic to and it was also possible to note an expansion of the unit cell without changing the symmetry of the doped sample. The electron microscopy images showed a homogeneous size and shape of the particles in the sample. The measurements of X-ray absorption by synchrotron radiation at the edge K of Mnand the edge L3of Reshow that both elements have mixed valence in samples with and without doping , assuming a value for Re+7 in the doped , while the change was not observed value the valence of Mn.
Caracterização Estrutural, Morfológica e Magnética da Dupla Perovsquita Ca2MnReO6.
(Universidade Federal do Espírito Santo, 2009-05-26) Souza, Danilo Oliveira de; Belich Junior, Humberto; Orlando, Marcos Tadeu D’Azeredo; Nogueira, José Alexandre; Mazzocchi, Vera Lúcia; Orlando, Marcos Tadeu D’Azeredo; Belich Junior, Humberto
Compounds with structure of ordered double perovskyte, A2B’B’’O6 (A being an alkaline-earth and B being a transition-metal in alternate sites) have attracted interest of the researches because their strong correlated structural and magnetic properties. Moreover, they are suitable candidates to produce devices with great application in spin-electronic, named “spintronics”. The special group of these compounds, the Re-based ordered double perovskites, i. e., the double perovskites where the B’’ sites are occupied by Re atoms, have been studied since 1961. However, it was only at the last decade, in spintronics framework, that these compounds have received a special attention. This work describes the synthesis and characterization of Ca2MnReO6 ordered double perovskyte. It does that by marking out sintered procedures and the structural and magnetic properties, which have been investigated by synchrotron x – ray powder diffraction, x – ray absorption spectroscopy and magnetic measurements. SEM images have shown homogeneity phase composition, the morphology and size of the ceramic grains. The Rietveld refinement has revealed a monophase compound and it was used to determinate the lattice parameters. The x – ray absorption spectroscopy agrees with the diffraction results and point to a formal (or effective) valence for Re atoms as +5,5. An interpretation of this result is that there exists a mixed valence for Re atoms, balanced by mixed valence of Mn atoms. The magnetic susceptibilities measurements were performed with temperature variation and have pointed a paramagnetic phase transition in 120 K with a spin glass type state below this value. An explanation for the magnetic result may be given with assumption of low contribution magnetic moment of Re atoms, or a nonexistent one.
Caracterização por espectroscopia Raman do endocarpo de babaçu tratado termicamente
(Universidade Federal do Espírito Santo, 2014-04-23) Ocaris, Enrique Ronald Yapuchura; Emmerich, Francisco Guilherme; Cunha, Alfredo Gonçalves; Freitas, Jair Carlos Checon de; Cançado, Luiz Gustavo de Oliveira Lopes; Emmerich, Francisco Guilherme
This work deals with the characterization by Raman spectroscopy of the endocarp of babassu coconut (a native biomass in the Northeast and Central Brazil) subjected to heat-treatment temperatures (HTT) between 800 and 2200° C with intervals of 200° C. We have also samples heat treated at lower temperatures (200, 400 and 650 ºC) that allowus to observe theinitial structural evolution of the material. During the carbonization process, which involves heat treatment of the samples in an inert atmosphere, large structural changes in the studied carbon material (which is non-graphitizable) are produced. The used tool in this work to observe these changes is Raman spectroscopy. This technique has allowed determining thein-plane average size Laof the graphite-like crystallites of the materialfor graphitizable and graphitic carbons such as nanografites, and evaluatingthe crystallinity and the structural defects.Two different laser excitation energies (EL) were used: 532 nm (2,33 eV) and633 nm (1,96 eV).The Ramanspectra ofall samples of heat treated endocarp of babassu coconutpresent the bands Dand Gcharacteristics of carbonaceous materials. The dispersivebehavior of theDbandwas observed, wherethe frequency ofmaximumintensityvarieswhen changingthelaserexcitation energy.Such behavioris the oppositeof that observedin theGband, whichexhibits anon-dispersivebehavior.TheDand G bandshavebroadpeaksfor the sampleswith lowHTT. With increasingHTTthe widthsof the peaksDand Gdecrease andthe linesbecomes more prominent due tocarbonizationprocess.Thiscarbonization that occurswith asignificant growthofthe graphite-likecrystallites of the materialis evidencedby the appearanceof theG'band. TheG’ band can be seenmore clearlyin the spectraobtainedwith the532 nmlasersourcewithHTTsamplesfrom1800 °C.Withthe lasersource of633nmtheG'bandis onlyobservedin the samplewithHTTof 2200ºC.Insamples from the withHTTof2000 °Cthe presenceof theD’bandisobserved, as well as otherminor peaks(2D', D+G,and T+D).Measurements of Lavalues for the samples with HTT between 800 and 2200°C obtained with x-ray diffraction were used to verify the linear relationship (developed by Cançado et al. for nanografites) between Laand the inverse of the ratio of integrated intensities of the Raman bands Dand G(ID/IG)taking into account the laser excitation energy. It was observed that the dependence of Laon the laser excitation energy, as suggested by Cançado et al., was fundamentalin putting the Raman measurements obtained at different laser energies in the same curve. However thestraight lineof (????????)????4as a function of 1/????with the best correlation coefficient for the heat-treated endocarp of babassu coconut does not pass through the origin as in nanografites. Our results indicate that for non-graphitizable carbons such as the heat-treated endocarp of babassu coconut the expression of Cançado et al. require the addition of a negative constant term (a linear coefficient)in the straight line of (????????)????4as a function of 1/????.The new obtained expression indicated that the maximum size of the crystallite size Lafor heat treated endocarp of babassu coconut is of the order of 11 nm, which is compatible value fora non-graphitizable material. It would be important that future works with other materials could check the results here obtained, including the values of the obtained constants (angular coefficient and linear coefficient of the fitting).Raman lines due to the presence of structures containing Silicon in the materialwere also observed.In the HTT of 800°C we have regions of the sample with a line associated with the presence of SiO2, while in In the HTT of 2000°C we have a line associated with the presence of SiC.This occurs isbecause the endocarp of babassu contains SiO2in the mineral matter (ashes), which is transformed into SiCfrom HTT of 1200°C, as it is verified with other techniques. The Raman lines due to the presence of silicon (in the form of SiO2or SiC) are not observed in all spectra, because the structures containing silicon are not evenly distributed throughout the material from the microscopic point of view, as it is detailed in a mapping of the sample with HTT of 800°C. Thestructural changes involving silicon studied with Raman Spectroscopy will be reported in more detailsin future works.
Colapso esférico em presença de energia escura.
(Universidade Federal do Espírito Santo, 2017-04-18) Rocha Junior, Mario; Piattella, Oliver Fabio; Ricaldi, William Santiago Hipólito; Velten, Hermano Endlich Schneider; Casarini, Luciano; Marra, Valerio
It is a known fact that the Universe goes through of expansion where there is strong evidences that the presence of the so-called dark energy is responsible for accelerating this processe. From this point of view, this work aims to use the spherical collapse theory to study the behaviour of a structure, here know as overdensity immersed in a Friedmann-Robertson-Walker background universe. Considering its density as an ideal fluid whose state equation is p = w? we will initially apply the theory in an Einstein-de Sitter Universe and then proceed to the universe model with presence of dark energy where we will analyze the ?CDM and the wCDM models with specific values for the constant w.
Comprimento mínimo em mecânica quântica via modificação da álgebra de Heisenberg
(Universidade Federal do Espírito Santo, 2010-05-31) Dorsch, Gláuber Carvalho; Nogueira, José Alexandre; Constantinidis, Clisthenis Ponce; Helayel Neto, José Abdalla; Fabris, Júlio César
Although gravity could not be quantized yet, there are good theoretical evidences that the unification of General Relativity and Quantum Mechanics should lead to the existence of a minimal observable length, a length scale below which the very notion of length looses meaning. Such effect proves to be worth some further analysis, for it acts as a natural regulator parameter, thus avoiding the divergences that plague Quantum Field Theories. In order to investigate some of the physical consequences of the existence of this peculiar effect, we propose to include it in the framework of Quantum Mechanics by modifying the Heisenberg algebra (i.e., the commutation relation of position and momentum operators, Xˆ and Pˆ), so that a minimum non-zero value for the uncertainty ?x emerges, which, being a limitation to the localizability of particles, acts as a minimal length. The Hilbert space of the theory must be modified accordingly. As we will see, the changes are not merely quantitative. On the contrary, our main result is that the familiar concept of “position measurement” must be reformulated, as well as other concepts related to it. We present a proposal for such reformulation.
Confrontando cosmologias newtoniana e neo-newtoniana através do processo de formação de estruturas
(Universidade Federal do Espírito Santo, 2007-09-21) Velten, Hermano Endlich Schneider; Alvarenga, Flávio Gimenes; Gonçalves, Sérgio Vitorino de Borba; Silva, Saulo Carneiro de Souza
If we utilize the hidrodynamical equations in the study of the Universe we obtain a New-tonian cosmology. However, if we consider the effects of the inercial pressure and thedistinction between gravitacional mass and inercial mass it is possible to obtain a newset of hidrodynamical equations that we call neo-Newtoniancosmology. In this work westudy the aplicabillity of these two approach in structure formation theory throught amodel constituited by baryonic matter and Chaplygin gas. Weconfront the theoreticalpower spectrum of Newtonian cosmology and neo-Newtonian Cosmology with the 2dF-GRS observational data. The purpose of this analysis is to obtain the advantage of eachapproach. Moreover, we search the origin of the oscillations and divergences observed inthe Chaplygin gas power spectrum.
Conjunto de bases Gaussianas aumentado de qualidade quádrupla zeta de valência para os átomos K e Sc-Kr : aplicação em cálculos HF, MP2 e DFT de propriedades elétricas moleculares
(Universidade Federal do Espírito Santo, 2013-08-06) Martins, Lucas Sousa Carvalho; Jorge, Francisco Elias; Pires, José Maria; Batista, Ronaldo Junio Campos; Jorge, Francisco Elias
Augmented Gaussian basis set of quadruple zeta valence quality plus polarization functions for the atoms K and from Sc to Kr is presented. It was constructed from the allelectron unaugmented set by addition of diffuse functions (s, p, d, f, g, and h symmetries) that were optimized for the anion ground states. From this set, Hartree-Fock, secondorder Møller-Plesset perturbation theory, and density functional theory electric dipole moment and polarizabilities for a sample of molecules as well as for Cun (n 6 4) clusters were calculated and compared with theoretical and experimental values available in the literature
Conjunto de bases Gaussianas Universal para Átomos de K até Kr
(Universidade Federal do Espírito Santo, 2013-03-06) Pansini, Fernando Néspoli Nassar; Canal Neto, Antonio; Mota, Vinícius Cândido; Jorge, Francisco Elias
A small sized Universal Gaussian Basis Set for the atoms from K to Kr is presented. This set has been built from a single sequence containing 20 exponents generated from the DZP [1, 2, 3] basis sets. The Gaussians functions of all symmetries of each atom are extracted from the single sequence. These functions were chosen according to their in uence on total Hartree-Fock energy. For each studied atom a segmented contraction scheme was proposed and, then, di use and polarization functions were added. The Universal set generated in this work showed to be competitive with another adapted basis set of similar size on calculations of equilibrium geometry, electric dipole moment, and polarizability of a sample of molecules.
Conjunto de bases gaussianas universal para átomos de Rb até Xe
(Universidade Federal do Espírito Santo, 2013-04-15) Cruz, Henrique Raulino Coelho da; Canal Neto, Antônio; Lima, Denise da Costa Assafrão de; Pires, José Maria; Franco, Mauro Lúcio
In this work we generate Universal Gaussian basis sets, uncontracted and with segmented contraction, for the atoms from Rb through Xe. These sets were generated from a single sequence containing 26 exponents, obtained from the DZP (Barros and collaborators, 2010) basis set. From the single sequence we get all Gaussian functions required to construct a base for each atom, obeying the criterion of lowest total HF energy. Also a segmented contraction schema was proposed for the studied atoms and, polarization and diffuse functions were added to the set. We applied our Universal sets, uncotracted and contracted, to perform theoretical calculations of equilibrium geometries, electric dipole moments and polarizabilities for some molecular systems, and comparisons were made with theoretical results obtained from adapted Gaussian basis set of similar size, and with experimental results. From this comparisons we found that our contracted universal set is appropriate for calculating molecular properties
Conjunto de bases universal para os átomos de H até Ar
(Universidade Federal do Espírito Santo, 2011-09-30) Nascimento, Jeniffer Alessandra Ribeiro do; Canal Neto, Antônio; Jorge, Francisco Elias; Pires, José Maria; Pinheiro, José Ciríaco
A universal Gaussian basis set for the atoms H to Ar is presented. From a single sequence of 17 Gaussian exponents, generated using the Generator Coordinate Hartree Fock method, subsets were chosen to compose the Gaussians of each symmetry of each atom of H through Ar, following similar procedure to that used in the generation of Universal Gaussian Basis Set of de Castro and Jorge (1998). Then the exponents with smaller contribution to the Hartree-Fock (HF) total energy were removed in order to reduce the size of the atomic basis. The resulting universal basis set was used to calculate the HF total energies and comparisons were made with Numerical HF results. The U17 set has been augmented with diffuse and polarization functions, respectively extracted of the DZP and ADZP basis sets and calculations of total energies and electric dipole moments for a group of diatomic molecules, we performed. The results obtained with the U17 augmented set were compared with other theoretical and experimental results.
Convergência de conjuntos de bases em cálculos de polarizabilidade de dipolo estática de aglomerados de metais alcalinos
(Universidade Federal do Espírito Santo, 2013-03-08) Souza, Fábio Arthur Leão de; Jorge, Francisco Elias; Mota, Vinícius Cândido; Costa, Luiz Antônio Sodré
An hierarchical sequence of all-electron segmented contracted basis sets of double, triple, and quadruple zeta valence qualities plus polarization functions augmented with di use functions for the atoms from H to Ar was constructed by Jorge et al. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters ( n=2,4,6, and 8 ) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second order Mfller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by tting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2, and DFT complet basis set limits have been obtained. Comparasion with experimental and theoretical data reported previously in the literature is done
Correção logarítmica no potencial newtoniano e sua aplicação a galáxias espirais
(Universidade Federal do Espírito Santo, 2007-08-03) Campos, Juliano Pereira; Fabris, Júlio César; Sodré Júnior, Laerte; Gonçalves, Sérgio Vitorino de Borba
A well elaborated characterization of the masses of the galaxies is of basic importance to understand the formation and the evolution of the galaxies, as well as the Universe. The circular speed of the spiral galaxies is used to estimate the mass of the galaxies. The observacional data of the rotation curves exactly show that the circular speeds practically remain constant at large distances of the galactic center, where the influence of the luminous mass is very attenuated. With this observacional evidence, of originates one of the controvertial problems of astrophysics galactic and the extra-galactic: what it could cause this phenomenon? Some researchers try to solve the problem of the flattenning of the rotation curves adding one extra component of mass, the dark matter; other researchers consider a correction in the Newtonian gravitational potential. We present in this work, a logarithmic correction in the Newtonian gravitational potential as an alternative for the explanation of the problem of the flattenning of the rotation curves without the necessity to add dark matter. Moreover, the logarithmic structure of the correction opens possibility of connection with the theory of cosmic strings. Although the use of a simplified disk mass distribution, the obtained analytical results in the present work show to an excellent agreement with the observational data of the curves of rotation of the majority of analyzed galaxies LSB. These results stimulate to invest in the sophistication of the model

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