O princípio de ação quântica de Schwinger: aspectos do tratamento de sistemas dependentes do tempo e interagentes

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

O oscilador harmônico singular revisitado

The one-dimensional Schrödinger equation with the singular harmonic oscillator is investigated. The Hermiticity of the operators related to observable physical quantities is used as a criterion to show that the attractive or repulsive singular oscillator exhibits an infinite number of acceptable solutions provided the parameter responsible for the singularity is greater than a certain critical value, in disagreement with the literature. The problem for the whole line exhibits a two-fold degeneracy in the case of the singular oscillator, and the intrusion of additional solutions in the case of a nonsingular oscillator. Additionally, it is shown that the solution of the singular oscillator can not be obtained from the nonsingular oscillator via perturbation theory.

Uma abordagem teórica e experimental do oscilador harmônico em duas dimensões utilizando as curvas de Lissajous

The study of oscillatory phenomena is an important topic in several areas of knowledge. The understanding and the solution of many problems that scientists and engineers confront nowadays can be formulated, at least as an analogy, in terms of an oscillatory movement. The description of the motion of this nature has remarkable contributions to the mathematical and conceptual formation of the students and for solving daily problems in several areas. In this paper we propose a theoretical and experimental approach involving the phenomenon of harmonic oscillations in two dimensions. Lissajous curves were used as experimental demonstration of the resulting trajectories. These curves were obtained from relatively simple experimental apparatus, which is affordable in most teaching laboratories of physics.

Princípio de ação quântica de Schwinger

The Schwinger quantum action principle is a dynamic characterization of the transformation functions and is based on the algebraic structure derived from the kinematic analysis of the measurement processes at the quantum level. As such, this variational principle, allows to derive the canonical commutation relations in a consistent way. Moreover, the dynamic pictures of Schrödinger, Heisenberg and a quantum Hamilton-Jacobi equation can be derived from it. We will implement this formalism by solving simple systems such as the free particle, the quantum harmonic oscillator and the quantum forced harmonic oscillator.

One-sided and two-sided Green's functions

We discuss the one-sided Green's function, associated with an initial value problem and the two-sided Green's function related to a boundary value problem. We present a specific calculation associated with a differential equation with constant coefficients. For both problems, we also present the Laplace integral transform as another methodology to calculate these Green's functions and conclude which is the most convenient one. An incursion in the so-called fractional Green's function is also presented. As an example, we discuss the isotropic harmonic oscillator.

Coordenadas vestidas: formulação segundo a interpretação de Dirac-Feynman para a mecânica quântica e aplicações em CQED

Pós-graduação em Física - IFT

Oscilador harmônico unidimensional via transformada unilateral de Fourier e mapeamento do potencial de morse unidimensional nos potenciais pseudo-harmônico e de kratzer tridimensionais

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Estudo de sistemas não-lineares em mecânica quântica

The main goal of this work is to investigate the effects of a nonlinear cubic term inserted in the Schrödinger equation for one-dimensional potentials studied in Quantum Mechanics textbooks. Being the main tool the numerical analysis in a large number of works, the analysis of this effect by this term in the potential itself, in order to work with an analytical solution, can be considered something new. For the harmonic oscillator potential, the analysis was made from a numerical method, comparing the result with the known results in the literature. In the case of the infinite well potential and the step potential, hoping to work with an analytical solution, by construction we started with the known wavefunction for the linear case noting the effects in the other physical quantities. The coupling of the physical quantities involved in this work has yielded, besides many complications in the calculations, a series of conditions on the existence and validity of the solutions in regard to the system possible configurations

Oscilador harmônico unidimensional via transformada unilateral de Fourier e mapeamento do potencial de morse unidimensional nos potenciais pseudo-harmônico e de kratzer tridimensionais

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Estudo de sistemas não-lineares em mecânica quântica

The main goal of this work is to investigate the effects of a nonlinear cubic term inserted in the Schrödinger equation for one-dimensional potentials studied in Quantum Mechanics textbooks. Being the main tool the numerical analysis in a large number of works, the analysis of this effect by this term in the potential itself, in order to work with an analytical solution, can be considered something new. For the harmonic oscillator potential, the analysis was made from a numerical method, comparing the result with the known results in the literature. In the case of the infinite well potential and the step potential, hoping to work with an analytical solution, by construction we started with the known wavefunction for the linear case noting the effects in the other physical quantities. The coupling of the physical quantities involved in this work has yielded, besides many complications in the calculations, a series of conditions on the existence and validity of the solutions in regard to the system possible configurations

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

For (H2O)n where n = 1–10, we used a scheme combining molecular dynamics sampling with high level ab initio calculations to locate the global and many low lying local minima for each cluster. For each isomer, we extrapolated the RI-MP2 energies to their complete basis set limit, included a CCSD(T) correction using a smaller basis set and added finite temperature corrections within the rigid-rotor-harmonic-oscillator (RRHO) model using scaled and unscaled harmonic vibrational frequencies. The vibrational scaling factors were determined specifically for water clusters by comparing harmonic frequencies with VPT2 fundamental frequencies. We find the CCSD(T) correction to the RI-MP2 binding energy to be small (<1%) but still important in determining accurate conformational energies. Anharmonic corrections are found to be non-negligble; they do not alter the energetic ordering of isomers, but they do lower the free energies of formation of the water clusters by as much as 4 kcal/mol at 298.15 K.

Quantum Mechanical Study of Sulfuric Acid Hydration: Atmospheric Implications

The role of the binary nucleation of sulfuric acid in aerosol formation and its implications for global warming is one of the fundamental unsettled questions in atmospheric chemistry. We have investigated the thermodynamics of sulfuric acid hydration using ab initio quantum mechanical methods. For H2SO4(H2O)n where n = 1–6, we used a scheme combining molecular dynamics configurational sampling with high-level ab initio calculations to locate the global and many low lying local minima for each cluster size. For each isomer, we extrapolated the Møller–Plesset perturbation theory (MP2) energies to their complete basis set (CBS) limit and added finite temperature corrections within the rigid-rotor-harmonic-oscillator (RRHO) model using scaled harmonic vibrational frequencies. We found that ionic pair (HSO4–·H3O+)(H2O)n−1 clusters are competitive with the neutral (H2SO4)(H2O)n clusters for n ≥ 3 and are more stable than neutral clusters for n ≥ 4 depending on the temperature. The Boltzmann averaged Gibbs free energies for the formation of H2SO4(H2O)n clusters are favorable in colder regions of the troposphere (T = 216.65–273.15 K) for n = 1–6, but the formation of clusters with n ≥ 5 is not favorable at higher (T > 273.15 K) temperatures. Our results suggest the critical cluster of a binary H2SO4–H2O system must contain more than one H2SO4 and are in concert with recent findings(1) that the role of binary nucleation is small at ambient conditions, but significant at colder regions of the troposphere. Overall, the results support the idea that binary nucleation of sulfuric acid and water cannot account for nucleation of sulfuric acid in the lower troposphere.

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

For (H2O)n where n = 1–10, we used a scheme combining molecular dynamics sampling with high level ab initio calculations to locate the global and many low lying local minima for each cluster. For each isomer, we extrapolated the RI-MP2 energies to their complete basis set limit, included a CCSD(T) correction using a smaller basis set and added finite temperature corrections within the rigid-rotor-harmonic-oscillator (RRHO) model using scaled and unscaled harmonic vibrational frequencies. The vibrational scaling factors were determined specifically for water clusters by comparing harmonic frequencies with VPT2 fundamental frequencies. We find the CCSD(T) correction to the RI-MP2 binding energy to be small (

Quantum Mechanical Study of Sulfuric Acid Hydration: Atmospheric Implications

The role of the binary nucleation of sulfuric acid in aerosol formation and its implications for global warming is one of the fundamental unsettled questions in atmospheric chemistry. We have investigated the thermodynamics of sulfuric acid hydration using ab initio quantum mechanical methods. For H2SO4(H2O)n where n = 1–6, we used a scheme combining molecular dynamics configurational sampling with high-level ab initio calculations to locate the global and many low lying local minima for each cluster size. For each isomer, we extrapolated the Møller–Plesset perturbation theory (MP2) energies to their complete basis set (CBS) limit and added finite temperature corrections within the rigid-rotor-harmonic-oscillator (RRHO) model using scaled harmonic vibrational frequencies. We found that ionic pair (HSO4–·H3O+)(H2O)n−1clusters are competitive with the neutral (H2SO4)(H2O)n clusters for n ≥ 3 and are more stable than neutral clusters for n ≥ 4 depending on the temperature. The Boltzmann averaged Gibbs free energies for the formation of H2SO4(H2O)n clusters are favorable in colder regions of the troposphere (T = 216.65–273.15 K) for n = 1–6, but the formation of clusters with n ≥ 5 is not favorable at higher (T > 273.15 K) temperatures. Our results suggest the critical cluster of a binary H2SO4–H2O system must contain more than one H2SO4 and are in concert with recent findings(1) that the role of binary nucleation is small at ambient conditions, but significant at colder regions of the troposphere. Overall, the results support the idea that binary nucleation of sulfuric acid and water cannot account for nucleation of sulfuric acid in the lower troposphere.

Calibración de sensores de fuerza bajo estímulos sinusoidales: contribuciones a su caracterización

El presente trabajo tiene como objetivo el desarrollo de un patrón primario para la calibración de sensores de fuerza bajo excitaciones sinusoidales. Con consecuencia de dicho desarrollo se establecerá un método de calibración de sensores de fuerza en condiciones dinámicas que permitirá la caracterización de estos sensores en dichas condiciones y determinar la incertidumbre asociada. Este patrón se basa en la definición directa de fuerza como masa por aceleración. Para ello se carga el sensor con distintas cargas calibradas y se somete a distintas aceleraciones mediante un excitador de vibraciones. Dichas aceleraciones se generan para frecuencias desde 5 Hz a 2400 Hz. La aceleración se mide mediante un vibrómetro láser con trazabilidad a la unidad de longitud (longitud de onda del láser). Al ser una medición completamente dinámica se necesita un sistema de adquisición de datos multicanal para la toma de datos en tiempo real. Este sistema adquiere las señales eléctricas provenientes del vibrómetro láser, del sensor a caracterizar y del acelerómetro para mediciones auxiliares. Se ha dispuesto de cuatro sensores de fuerza para realizar ensayos, un sensor piezoeléctrico y tres sensores resistivos. En este trabajo se han estudiado los factores de influencia y se ha implementado un método de calibración para minimizar los mismos, así como también se han establecido las correcciones a realizar. Para la caracterización dinámica del sensor se ha partido de un modelo de oscilador armónico amortiguado forzado, se ha establecido la metodología para la determinación de sus parámetros de caracterización y se ha estudiado su validez. También se ha realizado una comparación entre los resultados obtenidos para condiciones estáticas y dinámicas. ABSTRACT The aim in the current work is the development of a primary standard for force sensors calibration under sinusoidal excitations. As consequence of this development a method for force sensors calibration under dynamic conditions will be established that will allow these sensors characterization for such conditions and the determination of their associated uncertainty. This standard is based on the direct definition of force as mass multiplied by acceleration. To do so, the sensor is loaded with different calibrated loads and is maintained under different accelerations by means of a vibration shaker. These accelerations are generated with frequencies from 5 Hz up to 2400 Hz. The acceleration is measured by means of a laser vibrometer with traceability to the unit of length (laser wavelength). As the measurement is totally dynamic a multiple channel data acquisition system is required for data acquisition in real time. This system acquires the electrical signals outputs coming from the laser vibrometer, the sensor to be characterised and two accelerometers for additional measurements. Four force sensors, one piezoelectric sensor and three resistive sensors, have been available to perform the tests. During this work the influence factors have been studied and a calibration method to minimise these factors have been implemented as well as the corrections to be performed have been established. As the starting point for the sensor dynamic characterization, a model for a forced damped harmonic oscillator has been used, a method for the characterizing parameters determination has been established and its validity has been studied. A comparison between results for static and dynamic conditions has been performed as well.