Vibrational-rotational analysis of supersingular plus quadratic A/r(4)+r(2) potential

Most work on supersingular potentials has focused on the study of the ground state. In this paper, a global analysis of the ground and excited states for the successive values of the orbital angular momentum of the supersingular plus quadratic potential is carried out, making use of centrifugal plus quadratic potential eigenfunction bases. First, the radially nodeless states are variationally analyzed for each value of the orbital angular momentum using the corresponding functions of the bases; the output includes the centrifugal and frequency parameters of the auxiliary potentials and their eigenfunction bases. In the second stage, these bases are used to construct the matrix representation of the Hamiltonian of the system, and from its diagonalization the energy eigenvalues and eigenvectors of the successive states are obtained. The systematics of the accuracy and convergence of the overall results are discussed with emphasis on the dependence on the intensity of the supersingular part of the potential and on the orbital angular momentum.

A theoretical analysis on the intramolecular proton transfer of alpha-alanine in an aqueous medium

Intramolecular proton transfer from oxygen to nitrogen atoms in the alpha-alanine amino acid has been studied by ab initio methods at the HF/6-31G*, HF/6-31 ++ G** and MP2/6-31 ++ G** levels of calculation including the solvent effects by means of self-consistent reaction field theory. An analysis of the results based on the natural bond orbital charges shows that the transition structure presents an imbalance in the sense that the charge shift lags behind the proton transfer and that the bond formation is always in advance with respect to the bond cleavage. All calculation levels show that the barrier height associated with the conformational change on alpha-alanine is larger than the proton transfer process. (C) 1998 Elsevier B.V. B.V. All rights reserved.

A theoretical study on cytosine tautomers in aqueous media by using continuum models

B3LYP/6-31 + + G** and MP2/6-31 + + G** calculations have been carried out to study six tautomers of the nucleic acid base cytosine in aqueous media. Solvent effects have been analyzed using the self-consistent reaction field theory with two continuum methods. Relative stabilities and optimized geometries have been calculated for the tautomers and compared with experimental data. The present results show the importance of electrostatic solvent effects in determining observable properties of the cytosine tautomers. The amino-oxo form (C1) is the most abundant tautomer in aqueous media while the other amino-oxo form (C4) is the most energetically favored when solvent effects are included. These results can be justified by the larger values of the dipole moments for both C1 and C4 tautomers. Theoretical and experimental results of the harmonic vibrational frequencies and rotational constants show good agreement. (C) 2000 Elsevier B.V. B.V. All rights reserved.

Theoretical study of the structure and stability of NbxOy, and NbxOy+ (x = 1-3; y = 2-5, 7, 8) clusters

Geometric, thermodynamic and electronic properties of cluster neutrals NbxOy and cations NbxOy+ (x = 1-3; y = 2-5, 7, 8) have been characterized theoretically. A DFT calculation using a hybrid combination of B3LYP with contracted Huzinaga basis sets. Numerical results of the relative stabilities, ionization potentials and band gaps of different clusters are in agreement with experiment. Analysis of dissociation channels supports the more stable building blocks as formed by NbO2, NbO2+ NbO3 and NbO3+ stoichiometries. The net atomic charges suggest that oxygen donor molecules can interact more favorably on central niobium atoms of cluster cations, while the interaction with oxygen acceptor molecules is more favorable on the terminal oxygen atoms of neutral clusters. A topological analysis of the electron localization function gradient field indicates that the clusters may be described as having a strong ionic interaction between Nb and O atoms. Published by Elsevier B.V. B.V.

Experimental and theoretical correlation of very intense visible green photoluminescence in BaZrO3 powders

Very intense visible green photoluminescence (PL) was observed at room temperature in structurally ordered-disordered BaZrO3 powders. Ab initio calculations, ultraviolet-visible absorption spectroscopy, electron paramagnetic resonance, and PL were performed. Theoretical and experimental results showed that local defects in the cubic structure caused by [ZrO5 center dot V-O(z)] complex clusters, where V-O(z) = V-O(x), V-O(center dot), and V-O(center dot center dot), play an important role in the formation of hole-electron pairs, giving rise to a charge gradient in the structure which is responsible for PL emission. (c) 2008 American Institute of Physics.

Experimental and theoretical studies on the enhanced photoluminescence activity of zinc sulfide with a capping agent

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

The Hunt for New Physics at the Large Hadron Collider

The Large Hadron Collider presents an unprecedented opportunity to probe the realm of new physics in the TeV region and shed light on some of the core unresolved issues of particle physics. These include the nature of electroweak symmetry breaking, the origin of mass, the possible constituent of cold dark matter, new sources of CP violation needed to explain the baryon excess in the universe, the possible existence of extra gauge groups and extra matter, and importantly the path Nature chooses to resolve the hierarchy problem - is it supersymmetry or extra dimensions. Many models of new physics beyond the standard model contain a hidden sector which can be probed at the LHC. Additionally, the LHC will be a. top factory and accurate measurements of the properties of the top and its rare decays will provide a window to new physics. Further, the LHC could shed light on the origin of neutralino masses if the new physics associated with their generation lies in the TeV region. Finally, the LHC is also a laboratory to test the hypothesis of TeV scale strings and D brane models. An overview of these possibilities is presented in the spirit that it will serve as a companion to the Technical Design Reports (TDRs) by the particle detector groups ATLAS and CMS to facilitate the test of the new theoretical ideas at the LHC. Which of these ideas stands the test of the LHC data will govern the course of particle physics in the subsequent decades.

Collider aspects of flavor physics at high Q

This chapter of the "Flavor in the era of LHC" workshop report discusses flavor-related issues in the production and decays of heavy states at the LHC at high momentum transfer Q, both from the experimental and the theoretical perspective. We review top quark physics, and discuss the flavor aspects of several extensions of the standard model, such as supersymmetry, little Higgs models or models with extra dimensions. This includes discovery aspects, as well as the measurement of several properties of these heavy states. We also present publicly available computational tools related to this topic.

Quasiprobability distribution functions for periodic phase spaces: I. Theoretical aspects

An approach featuring s-parametrized quasiprobability distribution functions is developed for situations where a circular topology is observed. For such an approach, a suitable set of angle - angular momentum coherent states must be constructed in an appropriate fashion.

Is there new Physics around the corner?

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

Theoretical motivation for studying superstrings

I try to explain why many high-energy theoretical physicists are studying superstrings.

Theoretical Models for Surface Forces and Adhesion and Their Measurement Using Atomic Force Microscopy

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

Theoretical and experimental study of disordered Ba0.45Sr0.55TiO3 photoluminescence at room temperature

Disordered and crystalline Ba0.45Sr0.55TiO3 (BST) powder processed at low temperature was synthesized by the polymeric precursor method. The single-phase perovskite structure of the ceramics was identified by the Raman and X-ray diffraction techniques. Photoluminescence at room temperature was observed only in a disordered BST sample. Increasing the calcination time intensified the photoluminescence (PL), which reached its maximum value in the sample heat treated at 300 degrees C for 30 h. This emission may be correlated with the structural disorder. Periodic ab initio quantum-mechanical calculations using the CRYSTAL98 program can yield important information regarding the electronic and structural properties of crystalline and disordered solids. The experimental and theoretical results indicate the presence of intermediary energy levels in the band gap. This is ascribed to the break in symmetry, which is responsible for visible photoluminescence in the material's disordered state at room temperature. (c) 2005 Elsevier B.V. All rights reserved.

Theoretical analysis of the structural deformation in Mn-doped BaTiO3

An alternative theoretical method to simulate the structural deformation induced by Mn-doping in BaTiO3 is proposed. The periodic quantum-mechanical method is based on density functional theory at B3LYP level. The structural models were obtained from Rietveld refinement of the undoped and Mn doped BaTiO3 X-ray diffraction data. This modelization gives access to the dopant General effect on the electronic structure. In fact, the influence of the doing element itself on the electronic configuration is barely local: therefore, it is not included in the simulation. The simplicity of the model makes it available for working within a wide range of materials.(C) 2004 Published bv Elsevier B.V.

Photoluminescence in disordered sm-doped PbTiO3: Experimental and theoretical approach

Sm-doped PbTiO3 powder was synthesized by the polymeric precursor method, and was heat treated at different temperatures. The x-ray diffraction, photoluminescence, and UV-visible were used as a probe for the structural order degree short-, intermediate-, and long-range orders. Sm-3+ ions were used as markers of these order-disorder transformations in the PbTiO3 system. From the Rietveld refinement of the Sm-doped PbTiO3 x-ray diffraction data, structural models were obtained and analyzed by periodic ab initio quantum mechanical calculations using the CRYSTAL 98 package within the framework of density functional theory at the B3LYP level. This program can yield important information regarding the structural and electronic properties of crystalline and disordered structures. The experimental and theoretical results indicate the presence of the localized states in the band gap, due to the symmetry break, which is responsible for visible photoluminescence at room temperature in the disordered structure. (c) 2006 American Institute of Physics.