Learners of chemistry experience problems with the understanding of chemical reactions. One of the causes of this difficulty to understand chemical reactions seems to be that learners do not visualise them, or they do not know how to visualise them. The study aims at probing the learners' perceptions of visual models of sub-microscopic entities (atoms, ions, and molecules), to identify problems they encounter when trying to visualise and to understand chemical reactions. The empirical survey was conducted amongst 100 physical science Grade 11 learners from four high schools in the Bojanala West region near Rustenburg in the North-West Province, South Africa. The investigation was done by means of a questionnaire. The results of the questionnaire were used to identify alternative conceptions and problems that hampered learners' visualisation process. The results indicated that learners had problems with visualisation of the structure and the interaction of basic entities such as atoms, ions and molecules in chemical reactions. This had a negative effect on their understanding of chemical reactions and chemistry. / Thesis (M.Ed.)--North-West University, Potchefstroom Campus, 2006.

This thesis reports experimental observations of electric fields using Rydberg atoms, including dc field measurements near the surface of an atom chip, and demonstration of measurement techniques for ac fields far from the surface. Associated theoretical results are also presented, including Monte Carlo simulations of the decoherence of Rydberg states in electric field noise as well as an analytical calculation of the statistics of dc electric field inhomogeneity near polycrystalline metal surfaces. DC electric fields were measured near the heterogeneous metal and dielectric surface of an atom chip using optical spectroscopy on cold atoms released from the trapping potential. The fields were attributed to charges accumulating in the dielectric gaps between the wires on the chip surface. The field magnitude and direction depend on the details of the dc biasing of the chip wires, suggesting that fields may be minimized with appropriate biasing. Techniques to measure ac electric fields were demonstrated far from the chip surface, using the decay of a coherent superposition of two Rydberg states of cold atoms. We have used the decay of coherent Rabi oscillations to place some bounds on the magnitude and frequency dependence of ac field noise. The rate of decoherence of a superposition of two Rydberg states was calculated with Monte Carlo simulations. The states were assumed to have quadratic Stark shifts and the power spectrum of the electric field noise was assumed to have a power-law dependence of the form 1/f^κ. The decay is exponential at long times for both free evolution of the superposition and and Hahn spin-echo sequences with a π refocusing pulse applied to eliminate the effects of low-frequency field noise. This decay time may be used to calculate the magnitude of the field noise if κ is known. The dc field inhomogeneity near polycrystalline metal surfaces due to patch potentials on the surface has been calculated, and the rms field scales with distance to the surface as 1/z^2. For typical evaporated metal surfaces the magnitude of the rms field is comparable to the image field of an elementary charge near the surface.

Thesis (M.S.)--University of Nevada, Reno, 2006. / "December, 2006." Includes bibliographical references (leaves 45-46). Online version available on the World Wide Web. Library also has microfilm. Ann Arbor, Mich. : ProQuest Information and Learning Company, [2006]. 1 microfilm reel ; 35 mm.

Thesis (Ph.D.)--University of Delaware, 2008. / Principal faculty advisor: Barry C. Walker, Dept. of Physics & Astronomy. Includes bibliographical references.

Thesis (Ph.D.) - University of St Andrews, June 2007.

Thesis (Ph. D.)--University of Oregon, 2008. / Typescript. Includes vita and abstract. Includes bibliographical references (leaves 114-119). Also available online in Scholars' Bank; and in ProQuest, free to University of Oregon users.

Orientador: Aguinaldo Robinson de Souza / Banca: Nelson Henrique Morgon / Banca: Francisco Carlos Lavarda / O Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, PosMat, tem caráter institucional e integra as atividades de pesquisa em materiais de diversos campi da Unesp / Resumo: Esse trabalho tem por objetivo estudar moléculas confinadas via método de Hartree-Fock, de modo a determinar a energia de ligação e do raio de ligação. Estudamos as moléculas de H- 'H POT. +' e HE- 'H POT. +' incluindo os efeitos de blindagem através da modificação da energia de repulsão nuclear. Essa modificação ocorreu pela introdução do "fator de blindagem" que, ao ser sucessivamente modificado, permitiu um estudo comparativo do comportamento da energia de ligação e do raio de ligação. A relevância desse trabalho para a área de Ciências e Tecnologia de Materiais deve-se ao fato de que a compreensão e o desenvolvimento de materiais e técnicas dependem não somente das espécies químicas, mas também das ligações químicas, pois ambas determinam as características e as propriedades do material. / Abstract: The main objective of this work was to study the chemical and physical properties, as the bond distance and energy, of confined atoms via Hartree-Fock method. We studied the H- 'H POT. +' e HE- 'H POT. +' molecules introducing the screening effects via modification of the nuclear repulsion energy between atoms allowing thus to understanding the effects in the bond length and energy. The relevance of this work is of prime importance in material science due to many technological applications as molecules confined to surfaces, in liquid helium, neutral plasma and catalysis. All this applications has a common background of knowledge: the influence of the material physical and chemical properties with the distance and energy between the atoms in the chemical composition of the material. / Mestre

Espectroscopia atômica em uma armadilha magneto-ótica / Atomic spectroscopy in a magneto-optical trap

Átomos alcalinos são boas sondas para compreender as propriedades do He líquido. Considerável atenção experimental tem sido empregada para analisar as mudanças da posição e da largura da linha do espectro de absorção de átomos alcalinos imersos em um ambiente de He líquido. No lado teórico, vários estudos têm usado modelos simplificados como o modelo de bolhas e o modelo de agregado. Considerações de modelos mais realista agora são oportunas e relevantes. Neste trabalho, nós usamos a combinação da simulação de Monte Carlo (MC) e cálculos ab-initio de mecânica quântica (MQ). As configurações do líquido foram geradas para cálculos posteriores de MQ.Umimportante aspecto é a complexa interação interatômica do par He-He. Usando potenciais parametrizados, as simulações clássicas de MC foram efetuadas para sistemas alcalinos (Na, Rb, Cs e Na2) em He líquido e as condições foram T = 3 K e p = 1 atm. Estruturas estatisticamente descorrelacionadas formadas por um elemento alcalino central, envolvido pela primeira camada de solvatação completa, são amostradas e submetidas em um cálculo do espectro com DFT dependente do tempo usando diferentes funcionais híbridos e conjuntos de bases. Usando os funcionais PBE1PBE e O3LYP com conjuntos de bases extensos obtemos o deslocamento espectral em excelente concordância com os resultados experimentais para os sistemas de um único átomo alcalino. Para comparação, também usamos um modelo de agregado com 14 átomos de He em volta do átomo alcalino obtendo excelentes resultados também. O raio do modelo de agregado convergiu para perto do máximo da primeira camada de solvatação da função de distribuição radial. Um ponto adicional a ser considerado é o cálculo da largura da linha obtido com a simulação em He líquido que é discutida neste trabalho. Para o átomo de Rb, a energia de excitação em He líquido é em torno de -18,9 nm. Com a simulação em ambiente de He líquido obtivemos os melhores resultados entre -16,3 nm e -23,3 nm. O valor do deslocamento espectral usando o modelo de agregado ficou entre os -17,3 nm e - 22,3 nm. Os dois modelos apresentam o mesmo raio da bolha, por volta de 6-7Å. Para outros sistemas, como Na e Cs, encontramos a mesma convergência entre o modelo de agregado, a simulação do He líquido e os resultados experimentais. Para o sistema contendo Na2, os valores obtidos ficaram em boa concordância com os valores experimentais. / Alkali atoms are good probes for the understanding of liquid He properties. As such considerable experimental attention has been devoted to the analysis of the changes of line position and widths of the absorption spectra of alkali atoms in liquid He environment. On the theoretical side, several studies have used simplified models such as bubble and cluster models. Considerations of more realistic models are now timely and relevant. In this work, we use a combination of Monte Carlo (MC) simulation and ab initio quantum mechanical (QM) calculations. Liquid configurations are generated for subsequent QM calculations. One important aspect is the consideration of the complex interatomic interaction of the He-He pair. Using parametrized potentials, classical MC simulations are made for the alkali systems (Na, Rb, Cs and Na2) in liquid He. The conditions were T=3K and p=1 atm. Statistically uncorrelated configurations composed of a central alkaline element, surrounded by the full first solvation shell, are sampled and submitted to time-dependent DFT calculations of the spectrum using dierent hybrids functionals and dierents basis sets. Using the PBE1PBE and O3LYP functionals with large basis sets we obtained a spectral shift in excellent agreement with experiment for the systems of single alkaline atom. For comparison, we also used a cluster model and obtained 14 He atoms around the alkali atom with excellent results too. The radius of the cluster model converged to a value close to the maximum of the first solvation shell in radial distribution function. An additional point considered is the calculation of the spectral line width using the liquid simulation also discussed in this work. For Rb atom, the excitation energy in liquid He is about -18.9 nm. With the liquid He environment simulation we obtained the best results between -16.3 nm and -23.3 nm. The values of the spectral shift using the cluster model were between -17.3 nm and 22.3 nm. The two models show the same bubble radius, about 6-7Å. For the others system, like Na and Cs, we found the same convergence between the cluster model, the simulation of the He liquid and the experimental results. For Na2, the values obtained were in good agreement to the experimental values.

O trabalho trata da desaceleração de feixes de átomos neutros de Sódio, pela técnica de sintonia Zeeman. O processo de desaceleração é estudado em detalhes e demonstrado com a utilização de um único laser. É feito o estudo do seguimento adiabático do átomo em relação ao campo magnético e demonstrada sua importância no processo de produção de fluxos intensos de átomos lentos. A posição em que os átomos param foi modificada, através da mudança do perfil do campo magnético onde os átomos se movimentam, levando-os para uma região de fácil acesso. A forma peculiar da distribuição espacial dos átomos ao atingirem o repouso é explicada e, finalmente, é estudada a focalização dos átomos, através de um campo magnético hexapolar, e o aprisionamento de átomos em uma armadilha magnética / This work describes the deceleration a sodium atoms beam by means of the Zeeman tuning technique. The deceleration process is studied in details and its demonstration is made using a single laser. We have studied and present the adiabatic following of the atoms along the magnetic field and its relevance to produce slow, high density, flux of neutral atoms. The atoms\' stopping position was varied, by changing the magnetic field profile, in a way to produce slows atoms outside the solenoid. The peculiar shape of the atomic spatial distribution of atoms at rest is explained, the focusing of atoms though a hexapole magnetic field is studied and the trapping of atoms in a magnetic trap is demonstrated