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1	Um estudo ab initio de propriedades elétricas de cadeias de HCN, HNC, LiCN e LiNC / An ab initio study of electric properties of HCN, HNC, LiCN and LiNC chains Leite, Idney Resplandes Brandão 10 April 2014 (has links) Submitted by Luciana Ferreira (lucgeral@gmail.com) on 2014-12-22T13:03:07Z No. of bitstreams: 1 Dissertação - Idney Resplandes Brandão Leite - 2014.pdf: 1973206 bytes, checksum: 4d3a96660c36dd1cef5779f1835a09e8 (MD5) / Approved for entry into archive by Cláudia Bueno (claudiamoura18@gmail.com) on 2014-12-23T13:22:42Z (GMT) No. of bitstreams: 1 Dissertação - Idney Resplandes Brandão Leite - 2014.pdf: 1973206 bytes, checksum: 4d3a96660c36dd1cef5779f1835a09e8 (MD5) / Made available in DSpace on 2014-12-23T13:22:42Z (GMT). No. of bitstreams: 1 Dissertação - Idney Resplandes Brandão Leite - 2014.pdf: 1973206 bytes, checksum: 4d3a96660c36dd1cef5779f1835a09e8 (MD5) Previous issue date: 2014-04-10 / Conselho Nacional de Pesquisa e Desenvolvimento Científico e Tecnológico - CNPq / Using Hartree-Fock (HF) and the second-order Møller-Plesset perturbation theory (MP2) methods with the 6-311++G(2d,2p) basis set, we have determined the dipole moment (𝜇), static linear polarizability ( 𝛼) and first hyperpolarizability (𝛽𝑡𝑜𝑡 and 𝛽𝐻𝑅𝑆) of the following linear chains : (HCN)𝑁, (HNC)𝑁, (LiCN)𝑁′ and (LiNC)𝑁′ (for 𝑁=1-10 and 𝑁′ = 1−15). The asymptotic MP2/6-311++G(2d,2p) values of 𝜇, 𝛼, 𝛽𝑡𝑜𝑡 and 𝛽𝐻𝑅𝑆 per unit ( 𝜇, 𝛼, 𝛽𝑡𝑜𝑡 and 𝛽𝐻𝑅𝑆) of the chains of HCN, HNC and LiNC have been estimated. For the chains of LiCN, at the same calculation level, we have estimated only the polymeric values (infinite chain values) of 𝜇 and 𝛼. For the chains of HCN and HNC, the obtained results shows that the effect of the structural isomerization on the polymeric values of 𝜇, 𝛼, 𝛽𝑡𝑜𝑡 and 𝛽𝐻𝑅𝑆 is significant, principally for these two latter properties. In the case of chains of LiCN and LiNC, the isomeric change practically does not affect the asymptotic values of 𝜇 and 𝛼. In the polymeric limit, the presented results also show that the effect of substitution of hydrogen atoms in linear chains of HCN and HNC for lithium atoms is an expressive increase of 𝜇 and 𝛼 and a substantial reduction of 𝛽𝑡𝑜𝑡 and 𝛽𝐻𝑅𝑆. / Utilizando os métodos ab initio de Hartree-Fock (HF) e de Møller-Plesset em segunda ordem (MP2) com o conjunto de funções-base 6-311++G(2d,2p), determinamos o momento de dipolo (𝜇), a polarizabilidade linear ( 𝛼) e a primeira hiperpolarizabilidade estática (𝛽𝑡𝑜𝑡 e 𝛽𝐻𝑅𝑆) das seguintes cadeias lineares: (HCN)𝑁, (HNC)𝑁, (LiCN)𝑁′ e (LiNC)𝑁′ (para 𝑁=1-10 e 𝑁′ = 1−15). Os valores assintóticos MP2/6-311++G(2d,2p) de 𝜇, 𝛼, 𝛽𝑡𝑜𝑡 e 𝛽𝐻𝑅𝑆 por unidade ( 𝜇, 𝛼, 𝛽𝑡𝑜𝑡 e 𝛽𝐻𝑅𝑆) das cadeias de HCN, HNC e LiNC foram estimados. Para as cadeias de LiCN, neste mesmo nível de cálculo, só foi possível estimar os valores poliméricos (valores para cadeias infinitas) de 𝜇 e 𝛼. Para as cadeias de HCN e HNC, os resultados obtidos mostram que o efeito da isomerização estrutural sobre os valores poliméricos de 𝜇, 𝛼, 𝛽𝑡𝑜𝑡 e 𝛽𝐻𝑅𝑆 é significativo, principalmente para estas duas últimas propriedades. No caso das cadeias de LiCN e LiNC, a mudança isomérica praticamente não afeta os valores poliméricos de 𝜇 e 𝛼. No limite polimérico, os resultados apresentados também mostram que o efeito da substituição dos átomos de hidrogênio das cadeias de HCN e HNC por átomos de lítio é um aumento expressivo dos valores de 𝜇 e 𝛼 e uma redução substancial de 𝛽𝑡𝑜𝑡 e 𝛽𝐻𝑅𝑆. Moller-Plesset (Hiper)polarizabilidade Cadeias lineares Moller-Plesset (Hyper)polarizability Linear chains CIENCIAS EXATAS E DA TERRA::FISICA
2	Investigação quantica das intensidades vibracionais no infravermelho de hidrocarbonetos / Quantum chemical investigation of the infrared vibrational intensities of the hydrocarbons Meneses, Helen Graci Coelho de, 1982- 03 January 2010 (has links) Orientador: Roy Edward Bruns / Dissertação (mestrado) - Universidade Estadual de Campinas, Instituto de Quimica / Made available in DSpace on 2018-08-15T20:17:10Z (GMT). No. of bitstreams: 1 Meneses_HelenGraciCoelhode_M.pdf: 636858 bytes, checksum: 800e3602970307826daad0f0170d7220 (MD5) Previous issue date: 2010 / Resumo: Neste trabalho investigamos se o método QCISD e o conjunto de base de cc-pVTZ apresentariam resultados mais próximos das intensidades experimentais no infravermelho do que as obtidas dos cálculos usando o método MP2 e a função de base 6-311++G(3d,3p) para os hidrocarbonetos. Nos níveis com o método QCISD o erro rms foi de 4,7 km/mol para as duas bases enquanto que no nível MP2/6-311++G(3d,3p) foi de 7,6 km/mol e para o nível MP2/cc-pVTZ 9,0 km/mol. Foi observado que para as intensidades o efeito do método é maior que o efeito da base e que o efeito de interação método base, em geral, é muito pequeno. Também foi avaliado, através de um planejamento fatorial, se os parâmetros CCFDF (Charge-Charge Flux-Dipole Flux) dependem sensivelmente do método e da base utilizados no cálculo. Para as contribuições de carga, fluxo de carga e fluxo de dipolo para as derivadas médias do momento dipolar em termos de coordenadas cartesianas, de um modo geral, a base tem efeitos maiores do que o método e o efeito de interação entre método e base é muito pequeno. Entretanto, para a derivada total o efeito do método é maior do que o da base, o que é consistente com os resultados para as intensidades. Os cálculos foram feitos para moléculas de metano (CH4), etano (C2H6), eteno (C2H4), etino (C2H2), aleno (C3H4), propino (C3H4) e ciclo-propano (C3H6) / Abstract: The QCISD quantum method and cc-pVTZ basis set were investigated relative to the second order Möller-Plesset level and 6-311G++(3d,3p) basis set for calculating accurate infrared vibrational intensities of fundamental bands of the hydrocarbons. The QCISD results for both basis sets had root mean square errors of 4.7 km mol whereas at the Möller-Plesset level, the 6-311++G(3d,3p) basis set provided a 7.6 km mol error and the cc-pVTZ basis, a 9.0 km mol error. The effects of changing the quantum method on the intensities were larger than the effects of changing basis sets. Furthermore their interaction effects were small. Also by means of a factorial design, the sensitivities of charge - charge flux ¿ dipole flux (CCFDF) parameters to quantum level and basis set changes were evaluated. The basis set change provoked a larger effect on the charge, charge flux and dipole flux contributions to the mean dipole moment derivative than did the change in quantum level. On the other hand, the total mean dipole moment derivative is more sensitive to changes in the quantum method than the basis set, consistent with the finding for the intensities. Calculations were carried out on methane (CH4), ethane (C2H6), ethylene (C2H4), acetylene (C2H2), allene (C3H4), propene (C3H4 ) and cyclkopropane (C3H6) / Mestrado / Físico-Química / Mestre em Química Intensidades vibracionais Hidrocarbonetos Vibracional intensities Hydrocarbons Moller-Plesset pertubation heory Quadratic configuration interaction
3	Further Development of A Data Analysis Framework for The MOLLER Experiment atJefferson Lab Anik, Md Mahmudul Hasan 11 June 2018 (has links) No description available. Physics Nuclear Physics development data analysis framework MOLLER Jefferson mock parity regression coefficient resolution jitter
4	Precision Møller Polarimetry and Applications at Jefferson Laboratory Henry, WIlliam Patrick January 2019 (has links) Jefferson Lab's cutting-edge parity-violating electron scattering program has increasingly stringent requirements for systematic errors. Beam polarimetry is often one of the dominant systematic errors in these experiments. A new Moeller Polarimeter in Hall A of Jefferson Lab (JLab) was installed in 2015 and has taken first measurements for a polarized scattering experiment. Upcoming parity violation experiments in Hall A include CREX, PREX-II, MOLLER and SOLID with the latter two requiring < 0.5% precision on beam polarization measurements, a precision which has not been achieved to date. The polarimeter measures the Moeller scattering rates of the polarized electron beam incident upon an iron target placed in a saturating magnetic field. The spectrometer consists of four quadrupoles and one momentum selection dipole. The detector is designed to measure the scattered and knock out target electrons in coincidence. Beam polarization is extracted by constructing an asymmetry from the scattering rates when the incident electron spin is parallel and anti-parallel to the target electron spin. The largest systematic errors associated with Moeller polarimetry comes from the precision that the target polarization and the detector acceptance is known will be discussed. Other errors including the Levchuk effect, beam stability, and target heating will be addressed. / Physics Physics Nuclear Physics and Radiation Jefferson Laboratory Moller Polarimeter Polarimetry Polarized Precision
5	Hybrid Correlation Models For Bond Breaking Based On Active Space Partitioning Bochevarov, Artem D. 10 July 2006 (has links) The work presented in this thesis is dedicated to developing inexpensive quantum-chemical models that are able to produce smooth and physically correct potential energy curves for the dissociation of single covalent bonds. It is well known that the energies produced by many ab initio theories scaling as the fifth order with the system size (for instance, second-order Moller-Plesset (MP2) and Epstein-Nesbet perturbation theories) diverge at large interatomic separations. We show that the divergent behavior of such perturbation schemes is due to a small number of terms in the energy expressions. Then, we demonstrate that the self-consistent replacement of these terms by their analogs from the coupled cluster theory (such as CCSD) allows one to redress the erroneous behavior of the perturbation theories without the damage to the overall scaling. We also investigate the accuracy of these hybrid perturbation theory-coupled cluster theories near equilibrium geometry. Judging from the computed spectroscopic constants and shapes of the potential energy curves, one such model, denoted MP2-CCSD(II) in this work, performs consistently better than the MP2 theory at essentially the same computational cost. Nuclear orbitals Lowdin's partitioning technique Goldstone diagrammatic technique Coupled cluster theory Moller-Plesset perturbation theory Bond breaking
6	An Overview and Performance Guide to Johannes Möller's "Shenandoah Fantasy for Two Guitars" Douglas, Charles William 05 1900 (has links) Johannes Möller's 2014 composition Shenandoah Fantasy for Two Guitars, is a theme and variations on the American folksong Oh Shenandoah and is the composer's only work dedicated to American music. An informed performance of this work requires biographical information. Since no scholarly work on this composer is currently available, this paper includes Möller's biographical information, compositional background and performance suggestions. This information was acquired through a recorded video interview with the composer that covered his early education as a guitarist and composer, his formal conservatory training, career accomplishments, influences that informed the piece, and suggestions for performance practice. The insight gained through this interview reveals its main influences as the Romantic Fantasy, American Minimalism, Keith Jarret's harmonization of Oh Shenandoah, American country and bluegrass music, and the sounds of American folk instruments. These are the subjects of the body of this paper. In addition to an overview of some scholarly writing on the styles which influence the piece, some solutions are offered at the end of the paper to aid in the performance of difficult passages. The intent of these solutions is to make the piece easier for the left and right hand, without sacrificing those musical elements that represent its influences. This is currently the only scholarly work available for Shenandoah Fantasy for Two Guitars and its composer. Johannes Moller Guitar music Keith Jarret Bluegrass American Minimalism Guitar music -- Analysis, appreciation. Guitar music (Guitars (2)) Academic theses
7	Embryo Adoption: Implications of Personhood, Marriage, and Parenthood McMillen, Brooke Marie 14 April 2008 (has links) Indiana University-Purdue University Indianapolis (IUPUI) / One’s personal claims regarding personhood will influence his moral belief regarding embryo adoption. In Chapter One, I consider the personhood of the human embryo. If the human embryo is a person, we are morally obligated to permit the practice of embryo adoption as an ethical means to save human persons. However, for those who do not claim that an embryo is a person at conception, embryo adoption is not a necessary practice because we have no moral obligation to protect them. There are still others who claim that personhood is gained at some point during gestation when certain mental capacities develop. I offer my own claim that consciousness and sentience as well as the potential to be self-conscious mark the beginning of personhood. Embryo adoption raises several questions surrounding the institution of marriage. Due to its untraditional method of procreation, embryo adoption calls into question the role of procreation within marriage. In Chapter Two, I explore the nature of the marriage relationship by offering Lisa Cahill’s definition of marriage which involves both a spiritual and physical dimension, and then I describe the concept of marriage from different perspectives including a social, religious, and a personal perspective. From a personal perspective, I explore the relationship between marriage and friendship. Finally, I describe how the concept of marriage is understood today and explore the advantages to being married as opposed to the advantages of being single. Embryo adoption changes the way we customarily think about procreation within a family because in embryo adoption, couples are seeking an embryo from another union to be implanted into the woman. This prompts some philosophers to argue that embryo adoption violates the marriage relationship. In Chapter Three, I further consider the impact of embryo adoption on the family as an extension of the marital relationship as well as the impact of embryo adoption on the traditional roles of motherhood and fatherhood. I examine motherhood by looking at how some philosophers define motherhood and when these philosophers claim a woman becomes a mother. After considering these issues regarding motherhood, I examine the same issues surrounding fatherhood. Peg Brand, PhD., Chair Embryo adoption Embryo rescue Embryo Adoption Rescue Motherhood Fatherhood Marriage Personhood Gestation Conception Reproductive technology Reproduction Surrogacy Conscious Consciousness Sentience Person Self-conscious Self-consciousness Procreation Conjugal union Marriage relationship Procreate Pregnancy Genetic motherhood Gestational motherhood Social motherhood Genetic father Social father Mother Motherhood Father Fatherhood IVF In vitro In vitro fertilization Pregnancy Postnatal adoption Althaus Aquinas Conee Crosby DeGrazia Finnis Ford Locke Lovering McMahan Parfit Quinn Singer Sumner Thomson Tooley Warren Cahill Moller Landau Mill Catholic Lutheran Calvinist Calvinism Aristotle Catholicism Kant Parsons Primoratz Feldman Firestone Tonti-Filippini Watt Geach Human embryo -- Transplantation Adoption -- Religious aspects Motherhood Fatherhood Marriage

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