Wigner distribution for a class of isospectral position-dependent mass systems

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Índice de aromaticidade baseado na deslocalização, degenerescência e densidade (D3BIA) para acenos e moléculas homoaromáticas

The aromaticity index is an important tool for the investigation of aromatic molecules. This work consists on new applications of the aromaticity index developed by teacher Caio Lima Firme, so-called D3BIA (density, delocalization, degeneracy-based index of aromaticity). It was investigated its correlation with other well-known aromaticity indexes, such as HOMA (harmonic oscillator model of aromaticity), NICS (nucleus independent chemical shielding), PDI (para-delocalization index), magnetic susceptibility (), and energetic factor in the study of aromaticity of acenes and homoaromatic species based on bisnoradamantanyl cage. The density functional theory (DFT) was used for optimization calculations and for obtaining energetic factors associated with aromaticity and indexes HOMA and NICS. From quantum theory of atoms in molecules (QTAIM) it was obtained the indexes D3BIA, PDI and . For acenes, when the over-mentioned indexes were applied it was observed no correlation except for D3BIA and HOMA (R2=0.752). For bisnoradamantenyl dication and its derivatives, it was obtained a good correlation between D3BIA and NICS. Moreover, it was evaluated solely one of the factors used on D3BIA calculation, the delocalization index uniformity (DIU), so as to investigate its possible influence on stability of chemical species. Then, the DIU was compared with the formation Gibbs free energy of some pairs of carbocations, isomers or not, which each pair had small difference in point group symmetry and no difference among other well-known stability factors. The obtained results indicate that DIU is a new stability factor related to carbocations, that is, the more uniform the electron density delocalization, the more stable the is carbocation. The results of this work validate D3BIA and show its importance on the concept of aromaticity, indicating that it can be understood from degeneracy of atoms belonging the aromatic site, the electronic density in the aromatic site and the degree of uniformity of electron delocalization

General structures of Hamiltonian hierarchies

Three dimensional exactly solvable quantum potentials for which an extra term of form 1/r(2) has been added are shown to maintain their functional form which allows the construction of the Hamiltonian hierarchy and the determination of the spectra of eigenvalues and eigenfunctions within the Supersymmetric Quantum Mechanics formalism. For the specific cases of the harmonic oscillator and the Coulomb potentials, known as pseudo-harmonic oscillator and pseudo-Coulomb potentials, it is shown here that the inclusion of the new term corresponds to rescaling the angular momentum and it is responsible for maintaining their exact solvability.

A General Solution of the Fokker-Planck Equation

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Black soliton in a quasi-one-dimensional trapped fermion-fermion mixture

Employing a time dependent mean-field-hydrodynamic model we study the generation of black solitons in a degenerate fermion-fermion mixture in a cigar-shaped geometry using variational and numerical solutions. The black soliton is found to be the first stationary vibrational excitation of the system and is considered to be a nonlinear continuation of the vibrational excitation of the harmonic oscillator state. We illustrate the stationary nature of the black soliton, by studying different perturbations on it after its formation.

Numerical solution of the two-dimensional Gross-Pitaevskii equation for trapped interacting atoms

We present a numerical scheme for solving the time-independent nonlinear Gross-Pitaevskii equation in two dimensions describing the Bose-Einstein condensate of trapped interacting neutral atoms at zero temperature. The trap potential is taken to be of the harmonic-oscillator type and the interaction both attractive and repulsive. The Gross-Pitaevskii equation is numerically integrated consistent with the correct boundary conditions at the origin and in the asymptotic region. Rapid convergence is obtained in all cases studied. In the attractive case there is a limit Co the maximum number of atoms in the condensate. (C) 2000 Published by Elsevier B.V. B.V. All rights reserved.

Effect of an impulsive force on vortices in a rotating Bose-Einstein condensate

The effects of a sudden increase and decrease of the interatomic interaction and harmonic-oscillator trapping potential on vortices in a quasi two-dimensional rotating Bose-Einstein condensate are investigated using the mean-field Gross-Pitaevskii equation. We also study the decay of vortices when the rotation of the condensate is suddenly stopped. Upon a free expansion of a rotating BEC with vortices the radius of the vortex core increases more rapidly than the radius of the condensate. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Dressed coordinates: the path-integral approach

The recently introduced dressed coordinates are studied in the path-integral approach. These coordinates are defined in the context of a harmonic oscillator linearly coupled to massless scalar field and it is shown that in this model the dressed coordinates appear as a coordinate transformation preserving the path-integral functional measure. The analysis also generalizes the sum rules established in a previous work. (c) 2006 Elsevier B.V. All rights reserved.

Dressed (renormalized) coordinates in a nonlinear system

In previous publications, the concepts of dressed coordinates and dressed states have been introduced in the context of a harmonic oscillator linearly coupled to an infinity set of other harmonic oscillators. In this paper, we show how to generalize such dressed coordinates and. states to a nonlinear version of the mentioned system. Also, we clarify some misunderstandings about the concept of dressed coordinates. Indeed, now we: prefer to call them renormalized coordinates to emphasize the analogy with the renormalized fields in quantum field theory.

Collapse of attractive Bose-Einstein condensed vortex states in a cylindrical trap

The quantized vortex states of a weakly interacting Bose-Einstein condensate of atoms with attractive interatomic interaction in an axially symmetric harmonic oscillator trap are investigated using the numerical solution of the time-dependent Gross-Pitaevskii equation obtained by the semi-implicit Crank-Nicholson method. The collapse of the condensate is studied in the presence of deformed traps with the larger frequency along either the radial or the axial direction. The critical number of atoms for collapse is calculated as a function of the vortex quantum number L. The critical number increases with increasing angular momentum L of the cortex state but tends to saturate for large L.

Fortran programs for the time-dependent Gross-Pitaevskii equation in a fully anisotropic trap

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

C programs for solving the time-dependent Gross-Pitaevskii equation in a fully anisotropic trap

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

Construction of time-dependent dynamical invariants: A new approach

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

A RIEMANN INTEGRAL APPROACH TO FEYNMANS PATH-INTEGRAL

It is a well known result that the Feynman's path integral (FPI) approach to quantum mechanics is equivalent to Schrodinger's equation when we use as integration measure the Wiener-Lebesgue measure. This results in little practical applicability due to the great algebraic complexibity involved, and the fact is that almost all applications of (FPI) - ''practical calculations'' - are done using a Riemann measure. In this paper we present an expansion to all orders in time of FPI in a quest for a representation of the latter solely in terms of differentiable trajetories and Riemann measure. We show that this expansion agrees with a similar expansion obtained from Schrodinger's equation only up to first order in a Riemann integral context, although by chance both expansions referred to above agree for the free. particle and harmonic oscillator cases. Our results permit, from the mathematical point of view, to estimate the many errors done in ''practical'' calculations of the FPI appearing in the literature and, from the physical point of view, our results supports the stochastic approach to the problem.

Investigation of phase transition in ferroelectric Pb0.70Sr0.30TiO3 thin films

We have carried out dielectric and Raman spectroscopy studies at the 298-623 K temperature range in polycrystalline Pb0.70Sr0.30TiO3 thin films grown by a soft chemical method. The diffuse phase-transition behavior of the thin films was observed by means of the dielectric constant versus temperature curves, which show a broad peak. Such behavior was confirmed later by Raman spectroscopy measurements up to 823 K, indicating that a diffuselike phase transition takes place at around 548-573 K. The damping factor of the E(1TO) soft mode was calculated using the damped simple harmonic oscillator model. on the other hand, Raman modes persist above the tetragonal to cubic phase transition temperature although all optical modes should be Raman inactive. The origin of these modes was interpreted in terms of a breakdown of the microscopic local cubic symmetry by chemical disorder. The lack of a well-defined transition temperature and the presence of broad bands at some temperature interval above the ferroelectric-paraelectric phase-transition temperature suggested a diffuse nature of the phase transition. This result corroborates the dielectric constant versus temperature data, which showed a broad ferroelectric phase transition in this thin film. (C) 2004 American Institute of Physics.