Quenching of para-H-2 with an ultracold antihydrogen atom (H)over-bar(1s)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Expanding the class of conditionally exactly solvable potentials

Recently a class of quantum-mechanical potentials was presented that is characterized by the fact that they are exactly solvable only when some of their parameters are fixed to a convenient value, so they were christened as conditionally exactly solvable potentials. Here we intend to expand this class by introducing examples in two dimensions. As a byproduct of our search, we found also another exactly solvable potential. © 1994 The American Physical Society.

Dimensional versus cut-off renormalization and the nucleon-nucleon interaction

The role of dimensional regularization is discussed and compared with that of cut-off regularization in some quantum mechanical problems with ultraviolet divergence in two and three dimensions with special emphasis on the nucleon-nucleon interaction. Both types of renormalizations are performed for attractive divergent one- and two-term separable potentials, a divergent tensor potential, and the sum of a delta function and its derivatives. We allow energy-dependent couplings, and determine the form that these couplings should take if equivalence between the two regularization schemes is to be enforced. We also perform renormalization of an attractive separable potential superposed on an analytic divergent potential.

Semiclassical approach to the three-body muon-transfer collisions

Muon-transfer rates in collisions of hydrogen-like atoms (pμ -) or (dμ -) with light nuclei t, 3He, 4He, 6Li or 7Li, are calculated in a semiclassical approximation to the Faddeev-Hahn equations. The two nuclei involved are treated classically, while the motion of the muon in their Coulomb field is considered from the quantum mechanical point of view. The experimentally observed strong dependence on the charge of the nuclei is reproduced.

BFFT quantization and dynamical solutions of a fluid field theory

We study a field theory formulation of a fluid mechanical model. We implement the Hamiltonian formalism by using the BFFT conjecture in order to build a gauge invariant fluid field theory. We also generalize previous known classical dynamical field solutions for the fluid model. ©2000 The American Physical Society.

Dynamical calculation of direct muon-transfer rates from thermalized muonic hydrogen to C6+ and O8+

Moun-transfer reactions from muonic hydrogen to carbon and oxygen nuclei employing a full quantum-mechanical few-body description of rearrangement scattering were studied by solving the Faddeev-Hahn-type equations using close-coupling approximation. The application of a close-coupling-type ansatz led to satisfactory results for direct muon-transfer reactions from muonic hydrogen to C6+ and O8+.

Density functional theory calculation of the electronic structure of Ba0.5Sr0.5TiO3: Photoluminescent properties and structural disorder

First-principles quantum-mechanical techniques, based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models for Ba0.5Sr 0.5TiO3. Electronic properties are analyzed and the relevance of the present theoretical and experimental results on the photoluminescence behavior is discussed. The presence of localized electronic levels in the band gap, due to the symmetry break, would be responsible for the visible photoluminescence of the amorphous state at room temperature. Thin films were synthesized following a soft chemical processing. Their structure was confirmed by x-ray data and the corresponding photoluminescence properties measured.

Straightforward systematic approach for fuel efficiency and emissions assessment in automotive systems

At this time, each major automotive market bares its own standards and test procedures to regulate the vehicle green house gases emissions and, thus, fuel consumption. Hence, much are the ways to evaluate the overall efficiency of motor vehicles. The majority of such standards rely on dynamometer cycle tests that appraise only the vehicle as a whole, but fail to assess emissions for each component or sub-system. Once the amount of work generated by the power source of an ICE vehicle to overcome the driving resistance forces is proportional to the energy contained in the required amount of fuel, the power path of the vehicle can be straightforwardly modeled as a set of mechanical systems, and each sub-system evaluated for its share on the total fuel consumption and green house gases emission. This procedure enables the estimation of efficiency gains on the system due to improvement of particular elements on the vehicle's driveline. In this work a simple systematic mechanical model of an arbitrary smallsized hatch back was assembled and total required energy calculated for different regulatory cycles. All the modeling details of the energy balance throughout the system are presented. Afterward, each subsystem was investigated for its role on the fuel consumption and the generated emission quantified. Furthermore, the application of the modeling technique for different sets of sub-systems was introduced. Copyright © 2011 SAE International.

A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals

In this paper, a combined theoretical and experimental study on the electronic structure and photoluminescence (PL) properties of beta zinc molybdate (β-ZnMoO4) microcrystals synthesized by the hydrothermal method has been employed. These crystals were structurally characterized by X-ray diffraction (XRD), Rietveld refinement, Fourier transform Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectroscopies. Their optical properties were investigated by ultraviolet-visible (UV-Vis) absorption spectroscopy and PL measurements. First-principles quantum mechanical calculations based on the density functional theory at the B3LYP level have been carried out. XRD patterns, Rietveld refinement, FT-Raman and FT-IR spectra showed that these crystals have a wolframite-type monoclinic structure. The Raman and IR frequencies experimental results are in reasonable agreement with theoretically calculated results. UV-Vis absorption measurements shows an optical band gap value of 3.17 eV, while the calculated band structure has a value of 3.22 eV. The density of states indicate that the main orbitals involved in the electronic structure of β-ZnMoO4 crystals are (O 2p-valence band and Mo 4d-conduction band). Finally, PL properties of β-ZnMoO4 crystals are explained by means of distortions effects in octahedral [ZnO6] and [MoO6] clusters and inhomogeneous electronic distribution into the lattice with the electron density map. © 2013 Elsevier Ltd. All rights reserved.

Local electronic structure, optical bandgap and photoluminescence (PL) properties of Ba(Zr0.75Ti0.25)O3 powders

Ba(Zr0.75Ti0.25)O3 (BZT-75/25) powders were synthesized by the polymeric precursor method. Samples were structurally characterized by X-ray diffraction (XRD), Rietveld refinement, X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) techniques. Their electronic structures were evaluated by first-principle quantum mechanical calculations based on density functional theory at the B3LYP level. Their optical properties were investigated by ultraviolet-visible (UV-Vis) spectroscopy and photoluminescence (PL) measurements at room temperature. XRD patterns and Rietveld refinement data indicate that the samples have a cubic structure. XANES spectra confirm the presence of pyramidal [TiO5] clusters and octahedral [TiO6] clusters in the disordered BZT-75/25 powders. EXAFS spectra indicate distortion of Ti-O and Ti-O-Ti bonds the first and second coordination shells, respectively. UV-Vis absorption spectra confirm the presence of different optical bandgap values and the band structure indicates an indirect bandgap for this material. The density of states demonstrates that intermediate energy levels occur between the valence band (VB) and the conduction band (CB). These electronic levels are due to the predominance of 4d orbitals of Zr atoms in relation to 3d orbitals of Ti atoms in the CB, while the VB is dominated by 2p orbitals related to O atoms. There was good correlation between the experimental and theoretical optical bandgap values. When excited at 482 nm at room temperature, BZT-75/25 powder treated at 500 C for 2 h exhibited broad and intense PL emission with a maximum at 578 nm in the yellow region. © 2013 Elsevier Ltd. All rights reserved.

The correlation between electronic structure and antimalarial activity of alkoxylated and hydroxylated chalcones

Chalcones have shown potential to several pharmacological applications including antimalarial properties. We employed multivariate data analysis to correlate the antimalarial activity with electronic structure descriptors obtained through quantum mechanical calculations. The results show high statistical significance and bring valuable insights in order to design new compounds. © 2013 Springer Science+Business Media New York.

Towards an insight on photodamage in hair fibre by UV-light: An experimental and theoretical study

Synopsis: Objectives: In this research, an experimental and theoretical study was conducted to design a photodegradation mechanism of the amino acid tryptophan (Trp) in hair fibres. Methods: For the experimental research, Caucasian hair fibres were exposed to several different solar radiation simulation periods. Then, Trp and its photoproducts (N-formylkynurenine and kynurenine) were assayed by excitation and emission spectroscopic analysis. Results: For the theoretical study, reactions involved in the photodegradation of Trp were evaluated by high-level quantum mechanical calculations in a density functional theory (DFT) framework which indicate a probable Trp degradation mechanism with a minimum expended energy pathway. Conclusion: The biochemistry concerning these reactions is essentially important for a biological system where the degradation of Trp occurs. © 2013 John Wiley & Sons Ltd.

Modelo vibro-rotacional para a molécula de DNA

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Informação quântica e relatividade

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Propriedades ferroelétricas, microestruturais e ópticas dos materiais cerâmicos Ba0,5 Sr0,5 (Ti1-ySny) O3

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)