Exam 99

Exam questions and solutions in LaTex

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

An analytic method to evaluate nuclear contributions to electrical properties of polyatomic molecules is presented. Such contributions control changes induced by an electric field on equilibrium geometry (nuclear relaxation contribution) and vibrational motion (vibrational contribution) of a molecular system. Expressions to compute the nuclear contributions have been derived from a power series expansion of the potential energy. These contributions to the electrical properties are given in terms of energy derivatives with respect to normal coordinates, electric field intensity or both. Only one calculation of such derivatives at the field-free equilibrium geometry is required. To show the useful efficiency of the analytical evaluation of electrical properties (the so-called AEEP method), results for calculations on water and pyridine at the SCF/TZ2P and the MP2/TZ2P levels of theory are reported. The results obtained are compared with previous theoretical calculations and with experimental values

Systematic study of the static electrical properties of the CO molecule: influence of the basis set size and correlation energy

The influence of the basis set size and the correlation energy in the static electrical properties of the CO molecule is assessed. In particular, we have studied both the nuclear relaxation and the vibrational contributions to the static molecular electrical properties, the vibrational Stark effect (VSE) and the vibrational intensity effect (VIE). From a mathematical point of view, when a static and uniform electric field is applied to a molecule, the energy of this system can be expressed in terms of a double power series with respect to the bond length and to the field strength. From the power series expansion of the potential energy, field-dependent expressions for the equilibrium geometry, for the potential energy and for the force constant are obtained. The nuclear relaxation and vibrational contributions to the molecular electrical properties are analyzed in terms of the derivatives of the electronic molecular properties. In general, the results presented show that accurate inclusion of the correlation energy and large basis sets are needed to calculate the molecular electrical properties and their derivatives with respect to either nuclear displacements or/and field strength. With respect to experimental data, the calculated power series coefficients are overestimated by the SCF, CISD, and QCISD methods. On the contrary, perturbation methods (MP2 and MP4) tend to underestimate them. In average and using the 6-311 + G(3df) basis set and for the CO molecule, the nuclear relaxation and the vibrational contributions to the molecular electrical properties amount to 11.7%, 3.3%, and 69.7% of the purely electronic μ, α, and β values, respectively

Use of the ratio plot in capture-recapture estimation

Statistical graphics are a fundamental, yet often overlooked, set of components in the repertoire of data analytic tools. Graphs are quick and efficient, yet simple instruments of preliminary exploration of a dataset to understand its structure and to provide insight into influential aspects of inference such as departures from assumptions and latent patterns. In this paper, we present and assess a graphical device for choosing a method for estimating population size in capture-recapture studies of closed populations. The basic concept is derived from a homogeneous Poisson distribution where the ratios of neighboring Poisson probabilities multiplied by the value of the larger neighbor count are constant. This property extends to the zero-truncated Poisson distribution which is of fundamental importance in capture–recapture studies. In practice however, this distributional property is often violated. The graphical device developed here, the ratio plot, can be used for assessing specific departures from a Poisson distribution. For example, simple contaminations of an otherwise homogeneous Poisson model can be easily detected and a robust estimator for the population size can be suggested. Several robust estimators are developed and a simulation study is provided to give some guidance on which should be used in practice. More systematic departures can also easily be detected using the ratio plot. In this paper, the focus is on Gamma mixtures of the Poisson distribution which leads to a linear pattern (called structured heterogeneity) in the ratio plot. More generally, the paper shows that the ratio plot is monotone for arbitrary mixtures of power series densities.

The importance of friction in mountain wave drag amplification by Scorer parameter resonance

A mechanism for amplification of mountain waves, and their associated drag, by parametric resonance is investigated using linear theory and numerical simulations. This mechanism, which is active when the Scorer parameter oscillates with height, was recently classified by previous authors as intrinsically nonlinear. Here it is shown that, if friction is included in the simplest possible form as a Rayleigh damping, and the solution to the Taylor-Goldstein equation is expanded in a power series of the amplitude of the Scorer parameter oscillation, linear theory can replicate the resonant amplification produced by numerical simulations with some accuracy. The drag is significantly altered by resonance in the vicinity of n/l_0 = 2, where l_0 is the unperturbed value of the Scorer parameter and n is the wave number of its oscillation. Depending on the phase of this oscillation, the drag may be substantially amplified or attenuated relative to its non-resonant value, displaying either single maxima or minima, or double extrema near n/l_0 = 2. Both non-hydrostatic effects and friction tend to reduce the magnitude of the drag extrema. However, in exactly inviscid conditions, the single drag maximum and minimum are suppressed. As in the atmosphere friction is often small but non-zero outside the boundary layer, modelling of the drag amplification mechanism addressed here should be quite sensitive to the type of turbulence closure employed in numerical models, or to computational dissipation in nominally inviscid simulations.

Extended factorizations of exponential functionals of Lévy processes

Pardo, Patie, and Savov derived, under mild conditions, a Wiener-Hopf type factorization for the exponential functional of proper Lévy processes. In this paper, we extend this factorization by relaxing a finite moment assumption as well as by considering the exponential functional for killed Lévy processes. As a by-product, we derive some interesting fine distributional properties enjoyed by a large class of this random variable, such as the absolute continuity of its distribution and the smoothness, boundedness or complete monotonicity of its density. This type of results is then used to derive similar properties for the law of maxima and first passage time of some stable Lévy processes. Thus, for example, we show that for any stable process with $\rho\in(0,\frac{1}{\alpha}-1]$, where $\rho\in[0,1]$ is the positivity parameter and $\alpha$ is the stable index, then the first passage time has a bounded and non-increasing density on $\mathbb{R}_+$. We also generate many instances of integral or power series representations for the law of the exponential functional of Lévy processes with one or two-sided jumps. The proof of our main results requires different devices from the one developed by Pardo, Patie, Savov. It relies in particular on a generalization of a transform recently introduced by Chazal et al together with some extensions to killed Lévy process of Wiener-Hopf techniques. The factorizations developed here also allow for further applications which we only indicate here also allow for further applications which we only indicate here.

A Wiener-Hopf type factorization for the exponential functional of Levy processes

For a Lévy process ξ=(ξt)t≥0 drifting to −∞, we define the so-called exponential functional as follows: Formula Under mild conditions on ξ, we show that the following factorization of exponential functionals: Formula holds, where × stands for the product of independent random variables, H− is the descending ladder height process of ξ and Y is a spectrally positive Lévy process with a negative mean constructed from its ascending ladder height process. As a by-product, we generate an integral or power series representation for the law of Iξ for a large class of Lévy processes with two-sided jumps and also derive some new distributional properties. The proof of our main result relies on a fine Markovian study of a class of generalized Ornstein–Uhlenbeck processes, which is itself of independent interest. We use and refine an alternative approach of studying the stationary measure of a Markov process which avoids some technicalities and difficulties that appear in the classical method of employing the generator of the dual Markov process.

The concept of quasi-integrability: a concrete example

We use the deformed sine-Gordon models recently presented by Bazeia et al [1] to take the first steps towards defining the concept of quasi-integrability. We consider one such definition and use it to calculate an infinite number of quasi-conserved quantities through a modification of the usual techniques of integrable field theories. Performing an expansion around the sine-Gordon theory we are able to evaluate the charges and the anomalies of their conservation laws in a perturbative power series in a small parameter which describes the ""closeness"" to the integrable sine-Gordon model. We show that in the case of the two-soliton scattering the charges, up to first order of perturbation, are conserved asymptotically, i.e. their values are the same in the distant past and future, when the solitons are well separated. We indicate that this property may hold or not to higher orders depending on the behavior of the two-soliton solution under a special parity transformation. For closely bound systems, such as breather-like field configurations, the situation however is more complex and perhaps the anomalies have a different structure implying that the concept of quasi-integrability does not apply in the same way as in the scattering of solitons. We back up our results with the data of many numerical simulations which also demonstrate the existence of long lived breather-like and wobble-like states in these models.

Schur-SzegA composition of entire functions

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

Orbital perturbations using geopotential coefficients up to high degree and order: Highly eccentric orbits

Several methods have been proposed for calculations of the eccentricity function for a high value of the eccentricity, however they cannot be used when the high degree and order coefficients of gravity fields are taken into account. The method proposed by Wnuk(1) is numerically stable in this case, but when is used. a large number of terms occurs in formulas for geopotential perturbations. In this paper we propose an application of expansions of some functions of the eccentric anomaly E as well as Hansen coefficients in power series of (e - e*), where e* is a fixed value of the eccentricity derived by da Silva Fernandes(2,3,4). These series are convergent for all e < 1.

Error function approximations of interest in electrochemistry.

The error function is present in several equations describing eletrode processes. But, only approximations of this function are used. In this work, these and other approximations are studied and evaluated according to precision.

Negative dimensional integration: Lab testing at two loops

Negative dimensional integration method (NDIM) is a technique to deal with D-dimensional Feynman loop integrals. Since most of the physical quantities in perturbative Quantum Field Theory (pQFT) require the ability of solving them, the quicker and easier the method to evaluate them the better. The NDIM is a novel and promising technique, ipso facto requiring that we put it to test in different contexts and situations and compare the results it yields with those that we already know by other well-established methods. It is in this perspective that we consider here the calculation of an on-shell two-loop three point function in a massless theory. Surprisingly this approach provides twelve non-trivial results in terms of double power series. More astonishing than this is the fact that we can show these twelve solutions to be different representations for the same well-known single result obtained via other methods. It really comes to us as a surprise that the solution for the particular integral we are dealing with is twelvefold degenerate.

Um estudo sobre sequências e séries

Pós-graduação em Matemática em Rede Nacional - IBILCE

Modelos de regressão aplicado no absenteísmo em uma empresa do setor sucroalcooleiro

Pós-graduação em Engenharia de Produção - FEB

Cálculo e análise de efeitos de campo magnético nos estados eletrônicos de impurezas rasas em materiais semicondutores

Pós-graduação em Ciência e Tecnologia de Materiais - FC