A study of procedures and techniques of measuring dielectric constant and dipole moment of liquids.

This dissertation consists of three major studies. The first study, described in Chapter 3, focuses on the experimental work we carried out; experimental study of the electronic transition dipole moment matrix elements (TDMM) for the and electronic transitions of the sodium dimer molecule. Here we obtained the electronic transition dipole moments through Autler-Townes and resolved fluorescence spectroscopy and compared them to the theory. The second study, described in Chapter 4, is on sodium dimer ion-pair states. In this work, we calculated the radiative lifetimes and electronic transition dipole moments between Na2 ion-pair states ( , , , ) and state. This study was published in 2015. The last study, described in Chapter 5, is the total lifetime (bound-bound plus bound-free) and transition dipole moment calculations of the ion-pair electronic states, , of the lithium dimer molecule. / Physics

Rotationally averaged polarizabilities and intrinsic electric dipole moments of sodium clusters are measured and reported. The experimental method is a molecular beam deflection. Our precision is the highest (<5%) and the range of the cluster sizes is the broadest to date (Na₁₀ ∼ Na₃₀₀). Compared to the earlier measurements, our data covers all sizes with no gaps up to the largest cluster. The fine structure in the polarizability curve is previously unobserved. We have carefully ruled out several possible explanations. And we find an earlier existing theory could explain the facts but will lead to magic numbers which were not seen in some previous experiments. A detailed theory is needed to understand the behaviors we see. Intrinsic electric dipole moments (EDM) of sodium clusters are probed to answer the intriguing question: Do metal clusters develop electric dipole moments like molecules? Some theories have predicted the existence of EDM in ground state sodium clusters and gave their magnitudes. We put upper bounds on the EDM of sodium clusters and find that they are orders of magnitude smaller than the predictions. This provokes an interesting question: how can one define metallicity in metal clusters? Our measurements are performed at cryogenic temperature 20 Kelvin. At this temperature the clusters are believed to be in their vibronic ground states.

The static dipole polarizabilities and ionization potentials of the first and second main group elements, including the charged ions, are obtained from all-electron relativistic coupled-cluster theory using a scalar relativistic Douglas-Kroll Hamiltonian. Spin-orbit coupling effects are investigated using a fully relativistic four-component Dirac-Coulomb-Hartree-Fock scheme followed by a second-order many-body perturbation treatment to account for electron correlation. Periodic trends in the dipole polarizabilities and the ionization potentials are discussed. In each case, a detailed discussion on electron correlation and relativistic effects are given. A relationship for relativistic and electron correlation effects between the dipole polarizability and the ionization potential is established. Particular attention is paid to the evaluation of a near basis set limit quality of the dipole polarizabilities. This is accomplished by the evaluation of all-electron basis sets used, followed by an extensive study on the convergence behavior of the dipole polarizabilities with respect to a finite basis set expansion. The present all-electron dipole polarizabilities are believed to be very precise, especially for charged ions where the availability of experimental values are limited. Scalar relativistic small-core pseudopotentials are fitted and their performance is tested in terms of static dipole polarizabilities and ionization potentials. It is demonstrated that the small core definition of the pseudopotential (nine-valence electron for the main group 1 and ten-valence electron for the main group 2 elements) enables us to safely omit core-valence correlation without scarifying accuracy. Following atomic dipole polarizabilities, applications are made to molecules starting with alkali dimers and their singly charged ions. The scalar relativistic pseudopotentials of this study are used to calculate equilibrium bond lengths, dissociation energies, vibrational frequencies and the dipole polarizabilities of these dimers. The change in the molecular dipole polarizabilities from the corresponding atomic dipole polarizabilities are discussed in terms of molecular bonding models. Simple ammonia complexes of the alkali-metals and their singly charged ions are studied. The equilibrium geometries, dissociation energies, harmonic vibrational frequencies as well as the dipole polarizabilities of these complexes are given.

Electric field studies, electrochromism, were used to obtain excited-state data for analogous divalent sulfur compounds. The sulfides investigated were dimethyl sulfide and small cyclic sulfides including the three to six member ring compounds. The excited-state dipole moments and polarizabilities are reported for the first s, p, and d Rydberg absorption bands which occur in the near vacuum ultraviolet region from 230 to 170 nm. The excited-state data are interpreted in terms of the particular excited-state (s, p, or d) for the molecules and the bending differences due to the presence of the ring and the number of atoms in the ring. The next section describes the use of electrochromism to investigate the pressure effect of argon, carbon tetrafluoride and sulfur hexafluoride on the spectra for molecular Rydberg states.

In this thesis, we investigate the masses, form factors and magnetic dipole moments of some light octet, decuplet and heavy baryons containing a single heavy quark in the framework of the light cone QCD sum rules. The magnetic dipole moments can be measured considering radiative transitions within a multiplet or between multiplets. Analyzing the transitions among the baryons and calculating the above mentioned parameters can give us insight into the structure of those baryons. In analyzing the aforementioned processes, the transition form factors play a crucial role. In this thesis, the form factors for these transitions are calculated using the light cone QCD sum rules approach. In the limit when the light quark masses are equal, mu = md = ms, QCD has an SU(3) flavour symmetry which can be used to classify the light baryons. This classification results in the light decuplet, octet and singlet baryons. The baryons containing single heavy quark, on the other hand, can be classified according to the spin of the light degrees of freedom in the heavy quark limit, mQ -&gt / infinity. QCD at low energies, when the baryons are formed, is a non-perturbative theory. Hence, for phenomenology of the baryons, the QCD sum rules as a more powerful non-perturbative approach is used. Understanding the properties of nucleons is one of the main objectives of QCD. To investigate the properties of the nucleons, the axial N-Delta(1232) transition form factors are calculated within the light cone QCD sum rules method. A comparison of our results on those form factors with the predictions of lattice QCD and quark model is presented. The nucleon electromagnetic form factors are also calculated in the same framework using the most general form of the nucleon interpolating current. Using two forms of the distribution amplitudes (DA&rsquo / s), predictions for the form factors are presented and compared with existing experimental data. It is shown that our results describe the existing experimental data remarkably well. Another important property of the baryons is their magnetic moments. The magnetic moments of the heavy Xi_Q (Q = b or c) baryons containing a single charm or bottom quark are calculated within the light cone QCD sum rules approach. A comparison of our results with the predictions of other approaches, such as relativistic and nonrelativistic quark models, hyper central model, Chiral perturbation theory, soliton and skyrmion models is presented. Moreover, inspired by the results of recent experimental discoveries for charm and bottom baryons, the masses and magnetic moments of the heavy baryons with J^2P = 3/2^+ containing a single heavy quark are studied also within the light cone QCD sum rules method. Our results on the masses of heavy baryons are in good agreement with predictions of other approaches, as well as with the existing experimental values. Our predictions on the masses of the states, which are not experimentally discovered yet, can be tested in the future experiments. A comparison of our results on the magnetic moments of these baryons and the hyper central model predictions is also presented.

There are hints coming from some scenarios of modern String and Quantum Gravity theories that Lorentz invariance may not be an exact symmetry of Nature. The study of Lorentz violating theories therefore provides an insight into ultraviolet physics. We employ the Effective Field Theory technique to study the most general extension of the Standard Model and its Supersymmetric modifications with Lorentz-violating interactions of mass dimension five. We provide a complete classification of the interactions in these theories and determine a typical experimental sensitivity to the size of Lorentz violation. A detailed study of the operators that induce CPT-odd Electric Dipole Moments is performed and it is shown that they yield an independent constraint on Lorentz violating physics. We provide an application of Lorentz violating physics to the problem of generation of baryon asymmetry of the universe. A scenario of Leptogenesis driven by CPT-odd interactions is considered and confronted with experimental constraints on Lorentz-violating physics.

Thesis (Ph.D.); Submitted to Iowa State Univ., Ames, IA (US); 19 Dec 2004. / Published through the Information Bridge: DOE Scientific and Technical Information. "IS-T 2692" Satoshi Matsuzaki. US Department of Energy 12/19/2004. Report is also available in paper and microfiche from NTIS.

Orientador: Roy Edward Bruns / Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Quimica / Made available in DSpace on 2018-08-11T06:56:00Z (GMT). No. of bitstreams: 1 Faria_SergioHenriqueDiasMarques_M.pdf: 997317 bytes, checksum: c659ee21fc8d6bfbdf14b0418bd6b99b (MD5) Previous issue date: 2008 / Resumo: Foram determinadas as cargas e dipolos atômicos QTAIM, a partir das geometrias otimizadas das moléculas X2CY (X = H, F, Cl; Y = O, S). Com esses dados, foram calculados os momentos de dipolo molecular dessas moléculas, que apresentaram uma boa concordância com os valores experimentais disponíveis na literatura e com os calculados diretamente pela função de onda MP2/6-311++G (3d, 3p). Também foram calculadas as intensidades fundamentais do infravermelho das moléculas X2CY que tiveram boa concordância com as intensidades fundamentais experimentais já publicadas, além daquelas obtidas com a função de onda MP2. Com as derivadas médias do momento dipolar das moléculas X2CY decompostas em contribuições de carga ¿ fluxo de carga ¿ fluxo de dipolo foi verificada a validade da regra da soma (CSSM - Characteristic Substituent-Shift Model) para essas três contribuições. Os resultados indicaram boa concordância da regra da soma em relação aos resultados obtidos pelo modelo CCFDF/QTAIM para todas as contribuições. A regra da soma para as contribuições CCFDF das derivadas médias do momento dipolar das moléculas CnHm, CHnXm (X= F, Cl), CFnClm, CX2 (X = S, O) e CX4 (X = F, Cl) também foi testada. Observouse que as contribuições de carga tiveram uma melhor concordância com as do modelo CCFDF/QTAIM do que as dos fluxos para o átomo de carbono. Já, para os átomos terminais dessas moléculas, a regra da soma mostrou-se inválida para o cálculo das derivadas médias do momento dipolar. Finalmente, a comparação entre os programas Gaussian 98 com o Morphy mostrou que ambos os programas são igualmente eficientes / Abstract: The QTAIM atomic charges and dipoles of X2CY (X = H, F, Cl; Y = O, S) molecules were determined from their optimized geometries. With these data the molecular dipole moments were calculated, showing good agreement with the experimental values in the literature and with the calculated values from the MP2/6-311++G (3d, 3p) wavefunction. The infrared fundamental intensities of the X2CY molecules were calculated and presented good agreement with experimental results already published and also with those obtained with the MP2 wavefunction. With the mean dipole moment derivatives of X2CY molecules decomposed into charge ¿ charge flux ¿ dipole flux contributions, the validity of the Characteristic Substituent Shift Model (CSSM) was verified for these three contributions. The results indicated good agreement of the CSSM in relation to the results obtained from the CCFDF/QTAIM model for all contributions. The CSSM for CCFDF contributions of the mean dipole moment derivatives of the CnHm, CHnXm (X= F, Cl), CFnClm, CX2 (X = S, O) e CX4 (X = F, Cl) molecules was also tested. The charge contributions showed better agreement with the ones of the CCFDF/QTAIM model than did the flux contributions for the carbon atom. For terminal atoms of theses molecules, the CSSM was not valid for the calculation of the mean dipole moment derivatives. Finally, comparison between results of the Gaussian 98 and Morphy programs showed that both are equally efficient for these X2CY molecules / Mestrado / Físico-Química / Mestre em Química

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