De nos jours, l'incomplétude du modèle standard des particules est largement reconnue. L'une de ses failles les plus évidentes est le manque d'explication de l'énorme excédent de matière par rapport à l'antimatière dans l'univers, que l'on appelle l'asymétrie baryonique de l'univers. De nouvelles violations de CP (conjugaison de charge et parité spatiale) absentes dans le modèle standard sont supposées être responsables de cette asymétrie. Une telle violation pourrait être observée dans la matière ordinaire à travers un ensemble d'interactions violant les symétries de parité et de renversement du temps (impaires pour P,T) dont les prépondérantes sont les interactions du moment dipolaire électrique de l'électron (eEDM), électron-nucléon scalaire-pseudoscalaire (enSPS) et du moment quadripolaire magnétique nucléaire (nMQM). Ainsi, une preuve expérimentale d'une constante d'interaction impaire pour P,T serait une preuve de cette nouvelle physique au-delà du modèle standard. Le calcul des paramètres moléculaires correspondants est réalisé en utilisant une approche d'interaction de configurations relativiste à quatre composantes dans des molécules diatomiques polaires contenant un actinide, qui sont des systèmes particulièrement appropriés pour les expèriences eEDM, tels que ThO qui a permis d'assigner à l'eEDM la borne supérieure la plus contraignante et ThF+ qui sera utilisé dans une expérience à venir. Ces résultats sont d'une importance cruciale dans l'interprétation des mesures puisque les constantes fondamentales ne peuvent être évaluées que si l'on associe les mesures de décalages énergétiques et les paramètres moléculaires théoriques. / Nowadays, the incompleteness of the Standard Model of particles is largely acknowledged. One of its most obvious shortcomings is the lack of explanation for the huge surplus of matter over antimatter in the universe, the so-called Baryon Asymmetry of the Universe. New CP (Charge conjugation and spatial Parity) violations absent in the SM are assumed to be responsible for this asymmetry. Such a violation could be observed in ordinary matter through a set of interactions violating both parity and time-reversal symmetries (P,T-odd), among which the preponderant ones are the electron Electric Dipole Moment (eEDM), the electron-nucleon scalar-pseudoscalar (enSPS) and the nuclear magnetic quadrupole moment (nMQM) interactions. Hence, an experimental evidence of a non-zero P,T-odd interaction constant would be a probe of this New Physics beyond the Standard Model. The calculation of the corresponding molecular parameters is performed by making use of an elaborate four-component relativistic configuration interaction approach in polar diatomic molecules containing an actinide, that are particularly adequate systems for eEDM experiments, such as ThO that allowed for assigning the most constraining upper bound on the eEDM and ThF+ that will be used in a forthcoming experiment. Those results will be of crucial importance in the interpretation of the measurements since the fundamental constants can only be evaluated if one combines both experimental energy shift measurements and theoretical molecular parameters.

In atomic force microscopy (AFM), the measured force between tip and substrate is used to produce images with subatomic resolution. In this thesis, plausible electrostatic interactions between tip-substrate is studied and compared with the experimental results in the report Vibrations of a molecule in an external force field by Okabayashi et al.. A simplified model gives by hand that the interaction between substrate and tip is dominated by a point charge - point charge relation due to the interatomic distances in AFM. We find that the electrostatic interaction can reproduce the experiment down to a limit of z ~ 3 Å. Further, we find that the tip interacts with the sample as a point charge with an induced dipole moment obtained by the electric field of the substrate. By analyzing electrostatic forces and compare them with the results in the Okabayashi et al. report, the AFM images in the report could be reproduced. / <p>Rättande lärare: Cecilia Holmqvist</p>

Les trois dernières guerres ont laissé dans le sous-sol français des millions de tonnes de munitions non explosées (en anglais, unexploded ordnance ou UXO) qui constituent un risque pour l'homme et l'environnement. La géophysique et particulièrement les méthodes magnétiques offrent des solutions pour localiser et caractériser ces objets qui sont le plus souvent aimantés. Mon travail de thèse consiste d'abord à réaliser une synthèse bibliographique des méthodes de recherche d'UXO en détaillant en particulier la méthode magnétique. Le dispositif de cartographie magnétique multi-capteur conçu par I'EOST et utilisé pour la recherche d'UXO subit un certain nombre de défauts. Ainsi (i) la fabrication d'un nouveau numériseur, (ii) l'acquisition d'un nouveau système de géolocalisation plus complet et (iii) l'utilisation d'un capteur supplémentaire afin de corriger les variations temporelles du champ permettent d'améliorer la qualité de nos cartographies. De même la mesure à différentes altitudes nous permet de gérer au mieux le temps imparti et le niveau de détail que l'on souhaite obtenir. Selon l'approximation habituellement employée en méthodes potentielles, l'anomalie du champ magnétique est négligeable par rapport au champ magnétique régional. En parallèle du travail de terrain décrit précédemment, une étude plus poussée du dipôle m'a permis d'évaluer que cette approximation entraîne une erreur non négligeable pouvant atteindre 16% de l'anomalie. Cette différence se ressent aussi sur les résultats obtenus par inversion. J'ai pu de plus développer un algorithme utilisant la méthode d'Euler et réévaluer la méthode que l'on utilisait déjà auparavant, basée sur le signal analytique. Après comparaison des différentes méthodes d'inversion, cette dernière semble le mieux contraindre la cible. / Last three wars have left millions of tons of unexploded ordnance (UXO) in French subsoil. They put the population and the environment at risk. Geophysics and particularly the magnetic methods present some solutions to characterise and locate those generally magnetised objects. The multi-sensor magnetic cartography device designed at EOST has some faults. Consequently, (i) the production of a new digitizer, (ii) the acquisition of a new geo-spatial positioning system and (iii) the use of an extra sensor to correct the time-related variations of the magnetic field allow us to improve our cartography quality. Likewise, multi-altitude measurement allow us to optimise the time in relation to the wanted cartography definition. According to the approximation generally used in magnetism theory, the anomaly is insignificant compared to the regional magnetic field. At the same time as my previously described field work, a thorough study of the dipole theory, allowed me to evaluate that this approximation results in a non-negligible mistake reaching 16% of the anomaly. The inversion results are sensible to this mistake. Moreover, l've developed an algorithm based on Euler deconvolution and l've re-evaluated the method already used which is based on analytic signal. After I compared some of the inversion methods, the one based on the analytic signal seems to ascertain the better the object characteristics.

abstract: The bonding and electrostatic properties of gold containing molecules are highly influenced by relativistic effects. To understand this facet on bonding, a series of simple diatomic AuX (X=F, Cl, O and S) molecules, where upon bond formation the Au atom donates or accepts electrons, was investigated and discussed in this thesis. First, the optical field-free, Stark, and Zeeman spectroscopic studies have been performed on AuF and AuCl. The simple polar bonds between Au and typical halogens (i.e. F and Cl) can be well characterized by the electronic structure studies and the permanent electric dipole moments, el. The spectroscopic parameters have been precisely determined for the [17.7]1, [17.8]0+ and X1+ states of AuF, and the [17.07]1, [17.20]0+ and X1+ states of AuCl. The el have been determined for ground and excited states of AuF and AuCl. The results from the hyperfine analysis and Stark measurement support the assignments that the [17.7]1 and [17.8]0+ states of AuF are the components of a 3 state. Similarly, the analysis demonstrated the [19.07]1 and [19.20]0+ states are the components of the 3 state of AuCl. Second, my study focused on AuO and AuS because the bonding between gold and sulfur/oxygen is a key component to numerous established and emerging technologies that have applications as far ranging as medical imaging, catalysis, electronics, and material science. The high-resolution spectra were record and analyzed to obtain the geometric and electronic structural data for the ground and excited states. The electric dipole moment, el, and the magnetic dipole moment, m, has been the precisely measured by applying external static electric and magnetic fields. el andm are used to give insight into the unusual complex bonding in these molecules. In addition to direct studies on the gold-containing molecules, other studies of related molecules are included here as well. These works contain the pure rotation measurement of PtC, the hyperfine and Stark spectroscopic studies of PtF, and the Stark and Zeeman spectroscopic studies of MgH and MgD. Finally, a perspective discussion and conclusion will summarize the results of AuF, AuCl, AuO, and AuS from this work (bond lengths, dipole moment, etc.). The highly quantitative information derived from this work is the foundation of a chemical description of matter and essential for kinetic energy manipulation via Stark and Zeeman interactions. This data set also establishes a synergism with computation chemists who are developing new methodologies for treating relativistic effects and electron correlation. / Dissertation/Thesis / Doctoral Dissertation Chemistry 2017

Submitted by GEORGE DE CONTO SANTOS null (georgedc@ift.unesp.br) on 2018-03-26T19:09:38Z No. of bitstreams: 1 Tese_doutorado.pdf: 1257592 bytes, checksum: 301d08e8373f7f6aeb4a2e0ce8f9f637 (MD5) / Approved for entry into archive by Hellen Sayuri Sato null (hellen@ift.unesp.br) on 2018-03-29T16:17:42Z (GMT) No. of bitstreams: 1 decontosantos_g_dr_ift.pdf: 1257592 bytes, checksum: 301d08e8373f7f6aeb4a2e0ce8f9f637 (MD5) / Made available in DSpace on 2018-03-29T16:17:42Z (GMT). No. of bitstreams: 1 decontosantos_g_dr_ift.pdf: 1257592 bytes, checksum: 301d08e8373f7f6aeb4a2e0ce8f9f637 (MD5) Previous issue date: 2018-03-09 / Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) / Nós calculamos, no contexto do modelo 3-3-1 com léptons pesados carregados, vínculos sobre alguns dos parâmetros das partículas extras do modelo ao impor que suas contribuições aos fatores (g-2) do elétron e do múon estejam de acordo com os dados experimentais dentro de 1 sigma - 3 sigma. Para obter resultados realistas nós consideramos algumas das possíveis soluções das matrizes unitárias esquerda e direita que diagonalizam as matrizes de massa leptônicas, dando as massas leptônicas observadas e ao mesmo tempo acomodando a matriz de mistura de Pontecorvo-Maki-Nakagawa-Sakata (PMNS). Nós mostramos que, ao menos até a ordem de 1-loop, na faixa de parâmetros explorada, não é possível acomodar simultaneamente os fatores (g-2) do elétron e do múon a não ser que um dos léptons extras tenha massa da ordem de 20-40 GeVs e a escala de energia da simetria 331 esteja em torno de 60-80 TeVs. / We calculate, in the context of the 3-3-1 model with heavy charged leptons, constraints on some parameters of the extra particles in the model by imposing that their contributions to both the electron and muon (g-2) factors are in agreement with experimental data up to 1 sigma - 3 sigma. In order to obtain realistic results we use some of the possible solutions of the left- and right- unitary matrices that diagonalize the lepton mass matrices, giving the observed lepton masses and at the same time allowing to accommodate the Pontecorvo-Maki-Nakagawa-Sakata (PMNS) mixing matrix. We show that, at least up to 1-loop order, in the particular range of the space parameter that we have explored, it is not possible to fit the observed electron and muon (g-2) factors at the same time unless one of the extra leptons has a mass of the order of 20-40 GeVs and the energy scale of the 331 symmetry to be of around 60-80 TeVs. / 152740/2014-7

Usando-se a técnica de dicroísmo ótico induzido sobre a banda de absorção ótica em 272m devido o íon Pb++ em NaCl estabelecemos a simetria desse defeito. O momento dipolar com a vacância na posição 110 foi de 3.65 e &#197. Usando-se a mesma técnica além de I.T.C. conseguimos a reorientação dipolar do dipolo I.V. na temperatura de 77&#176K. Essa relaxação é atribuída ao fato do íon Pb++ estar em estado eletrônico excitado. / Using the electric induced dichroism effect on the optical absorption band at 272m due to the Pb++ ion in NaCl, the symmetry of I.V. dipole was discussed. The electric dipole moment for the vacancy in the (110) position was measured and found to be 3.65 &#197. Using the same technique and I.T.C. measurements we found reorientation in temperatures as low as 77&#176K. This relaxation is attributed to be I.V. dipole with the Pb++ ion in an electronic excited state.

Neste trabalho, apresentamos uma montagem experimental capaz de aprisionar átomos de K e Rb simultaneamente em uma armadilha óptica de dipolo cruzada. Contudo, para atingir este feito foi necessário, durante o desenvolvimento do projeto, estudar cada espécie atômica de forma isolada. Assim, desenvolvemos uma técnica inédita para carregar uma armadilha de dipolo diretamente de uma armadilha magneto-óptica de 39K, constatando a importância da estrutura hiperfina do estado 4P3/2 no processo de carregamento. Também observamos e explicamos o processo de fotoassociação de Rb devido ao laser em 1071 nm, inclusive a diferença isotópica entre 85Rb e 87Rb. Na sequência, realizamos o carregamento duplo com K e Rb na armadilha e observamos a fotoassociação de KRb. Um modelo teórico simples prevê a distribuição dos níveis vibracionais obtidos. O mesmo modelo abre caminho para um possível bombeamento óptico para a produção e acúmulo de moléculas de KRb no estado X1&Sigma;+ (v = 0). / In this paper, we present an experimental setup to simultaneously trap atoms of K and Rb in a crossed optical dipole trap. This accomplishment required the individual study of each atomic species during the project development. This allowed the development of a new technique for loading a dipole trap directly from a magneto-optical trap of 39K, providing evidence of the importance of the hyperfine structure of the state 4P3/2 in the loading process. We also observe and explain the photoassociation process of Rb2 due to the dipole trap laser at 1071 nm, including an isotopic difference between 85Rb and 87Rb. In the sequence, we performed dual species loading of K and Rb and observed the photoassociation process of KRb. A simple theoretical model predicts the final distribution of vibrational levels obtained. The same model provides a potential path to optically pump the molecules and accumulate them in the molecular ground state X1&Sigma;+ (v = 0) for KRb.

Orientador: Roy Edward Bruns / Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Quimica / Made available in DSpace on 2018-08-08T20:57:48Z (GMT). No. of bitstreams: 1 Cesar_PauloHenrique_M.pdf: 1005998 bytes, checksum: a962e8dd40f25da4750c20492dd58820 (MD5) Previous issue date: 2007 / Resumo: A Teoria Quântica de Átomos em Moléculas (QTAIM) é utilizada para decompor as derivadas do momento dipolar e as intensidades de infravermelho das moléculas AB3 (A=N, P; B=H, F) em contribuições de carga¿fluxo de carga-fluxo de dipolo (CCFDF). Os cálculos realizados no nível MP2/6-311++G(3d,3p) obteve valores das intensidades de infravermelho com as cargas e dipolos atômicos QTAIM que diferem em 13,8 km mol dos valores experimentais não considerando as vibrações de estiramento das moléculas de NH3 e PH3, em que ocorrem sobreposição das bandas experimentais. Os dipolos atômicos dos átomos de nitrogênio e fósforo são muito importantes na determinação do momento dipolar das moléculas de NF3, PH3 e PF3, enquanto que as cargas atômicas são quase totalmente responsáveis pelo momento dipolar da molécula de NH3. O fluxo de dipolo do átomo central é mais importante na determinação das intensidades das bandas de estiramento de todas as moléculas, enquanto contribui muito pouco para as intensidades das bandas de deformação. As contribuições dos fluxos de dipolos dos átomos terminais devem ser consideradas para descrever com maior precisão as intensidades de todas as moléculas. A expectativa que se tem com o modelo momento de ligação simples, é do domínio da contribuição de carga para as derivadas do momento de dipolo e intensidades das moléculas NH3, NF3 e PF3. Entretanto, as contribuições de fluxo de carga e fluxo de dipolo são muito grandes para todas as vibrações do PH3, cancelando-se no modo de estiramento e reforçando-se nos modos de deformação. / Abstract: The quantum theory of atoms in molecules (QTAIM) has been used to decompose dipole moment derivatives and fundamental infrared intensities of the AB3 (A=N, P; B=H, F) molecules into charge-charge flux-dipole flux (CCFDF) contributions. Calculations were carried out at the MP2/6-311++G(3d,3p) level. Infrared intensities calculated from the QTAIM atomic charges and atomic dipoles are within 13.8 km mol of the experimental values not considering the NH3 and PH3 stretching vibrations for which the experimental bands are severely overlapped. Group V atomic dipoles are very important in determining the molecular dipole moments of NF3, PH3 and PF3 although the atomic charges account for almost all the NH3 molecular moment. Dipole fluxes on the Group V atom are important in determining the stretching band intensities of all molecules whereas they make small contributions to the bending mode intensities. Consideration of dipole flux contributions from the terminal atoms must also be made for accurately describing the intensities of all these molecules. As expected from a simple bond moment model, charge contributions dominate for most of the NH3, NF3 and PF3 dipole moment derivatives and intensities. Charge flux and dipole flux contributions are very substantial for all the PH3 vibrations, canceling each other for the stretching modes and reinforcing one another for the bending modes. / Mestrado / Físico-Química / Mestre em Química

Filmes amorfos que não apresentam piezoeletricidade intrínseca, podem ser induzidos a mostrar um efeito piezoelétrico linear quando um fluxo de íons é estabelecido através dele. O efeito está relacionado ao efeito piezoelétrico induzido pela corrente elétrica, exceto que ele está presente ainda que o fluxo de íons positivo a negativo sejam iguais (corrente zero). Um filme circular de celofane é colocada entre duas células de vidro, tal que ela separa água pura de uma solução de cloreto de sódio (NaCl). A diferença de nível dos líquidos fornece uma pressão estática que mantém uma curvatura na membrana, ou no sentido da água ou no sentido da solução. Um transdutor eletromagnético acoplado a água e dirigido senoidalmente por um oscilado, deforma o filme ciclicamente, e eletrodos de platinam um de cada lado do filme, levam os sinais elétricos a um detector síncromo com a deformação aplicada. Enquanto o sinal elétrico observado poderia ser devido a efeitos espúrios dos eletrodos, a inversão observada na fase deste sinal com a mudança da curvatura indica que ele é dependente da deformação de um filme separando dois eletrólitos é devido `a modulação da mobilidade iônica pela deformação aplicada / Amorphous films which can have intrinsic piezoelectricity, can be induced to show a linear piezoelectric effect when a flux of ions is established across them. The effect is related to the electric current induced piezoelectric effect, except that is present even though positive and negative ion fluxes are equal (zero-current). A circular cellophane film is put between two glass cell, so that it separates pure water from a NaCl solution. A level difference of liquids provides a static pressure supports a membrane curvature, either towards or away from the water. An electromagnetic transducer, coupled to the water and driven sinusoidally by a oscillator deforms the film cyclically and platinum electrodes on either side of the film lead the electric signals to a detector synchronized with the applied deformation. While the electric signal observed might be due spurious effects from the electrodes, the observed might be due to spurious effects from the electrodes, the observed reversal in phase of the signal with the change of curvature of the film signifies that it is deformation-dependent. The deformation-dependent electricity in a film separating two electrolytes is owing to the modulation of the mobility of the ions by the applied deformation

Este trabalho descreve os métodos usados para obtenção de uma amostra ultra-fria de átomos de estrôncio. Os métodos usados para preparar a amostra são: um desacelerador Zeeman e duas armadilhas magneto-ópticas (MOT). O primeiro MOT operando na transição 1S0&minus;1 P1 (azul) e o segundo na transição 1S0&minus;3P1 (vermelha). Com relação ao primeiro estágio, se faz necessário o uso de um laser de comprimento de onda de 497nm, que através da transição 3P2&minus;3D2 recuperam os átomos que sofrem transição para os chamados estados escuros. O último estágio é uma armadilha de dipolo para átomos de estrôncio usando apenas um feixe laser com comprimento de onda de 1064nm. O carregamento dessa armadilha é feito transferindo uma amostra atômica já pré-resfriadas. Explicamos de que maneira é feita a análise e aquisição dos resultados apresentados. Ressaltamos ainda a importância dos resultados obtidos para o projeto atual e para projetos futuros. / The present work describes the methods used to obtain a sample of ultra cold atoms of strontium. The methods necessary for obtaining the sample are: a Zeeman decelerator and a two step magneto-optical trap (MOTs). The first MOT works on the blue transition 1S0&minus;1P1 while the second is operating on the red transition 1S0&minus;3P1 transition. In the first stage a laser operating at 497nm is used to drive the 3P2&minus;3D2 transition in order to prevent atoms accumulating in the 3P1 dark state. The last stage, after cooling, consists in a dipole trap for strontium atoms using only one laser beam with 1064nm wavelength. This trap is loaded by the transfer of a pre cooled atomic sample. We explain how the analysis and acquisition of the presented data are made. We also emphasize the importance of the obtained results for the current project as well as for future ones.