Interfacial concentrations of chloride and bromide in zwitterionic micelles with opposite dipoles: Experimental determination by chemical trapping and a theoretical description

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

A description of ligand field effects in the Di-μ-Azido-Bis [{Azido(N,N-diethylethylenediamine)}Copper(II)] compound by the simple overlap model

We present a theoretical description of ligand field effects in the di-μ-azido- bis[{azido(N,N-diethylethylenediamine)} copper(II)] compound by the Simple Overlap Model. The ligand field Hamiltonian is expressed in terms of irreducible tensor operators for an assumed D3h site symmetry occupied by the copper ion. The ligand field parameters, calculated from the available structural data, indicate that the copper ion is under the influence of a very strong ligand field. The energy of the d-d absorption band is well reproduced phenomenologically by the model.

Classical and quantal aspects of resonant normal forms

The Birkhoff-Gustavson normal form is employed to study separately chaos and resonances in a system with two degrees of freedom. In the integrable regime, tunnelling effects are appreciable when the nearest level spacings show oscillations. Tunnelling among states in the libration and rotation tori regions is also observed. The regularity of avoided crossings due to tunnelling indicates a collective effect and is associated with an isolated resonance. The spectral fluctuations also show a strong level correlation. The Husimi distribution, on the other hand, is insensitive to avoided crossings. An integrable approximation to the overlap of resonances is obtained and a theoretical description is given for an isolated cubic resonance plus a complex orbit. In the non-integrable regime chaos is stronger after overlapping and preferentially at low energies.

Resolução de sobreposição de picos de cristalização, pelo método de Kurajica, caso não isotérmico, em vidros teluretos e fosfatos

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Relativização no português do Brasil: a sentença orientada para o discurso

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Práticas pedagógicas na educação infantil: a construção do sentido da escola para as crianças

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Convergence towards asymptotic state in 1-D mappings: a scaling investigation

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

O modelo de dados Resource Description Framework (RDF) e o seu papel na descrição de recursos

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

Nonlocal description of the nuclear interaction

Extensive systematizations of theoretical and experimental nuclear densities and of optical potential strengths extracted from heavy-ion elastic scattering data analyses at low and intermediate energies are presented. The energy-dependence of the nuclear potential is accounted for within a model based on the nonlocal nature of the interaction. The systematics indicates that the heavy-ion nuclear potential can be described in a simple global way through a double-folding shape, which basically depends only on the density of nucleons of the partners in the collision. The possibility of extracting information about the nucleon-nucleon interaction from the heavy-ion potential is investigated.

A discrete finite-dimensional phase space approach for the description of Fe8 magnetic clusters: Wigner and Husimi functions

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Description of Heavy Quark Mass by Lippmann-Schwinger Equation

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

Toward a global description of the nucleus-nucleus interaction

Extensive systematizations of theoretical and experimental nuclear densities and of optical potential strengths extracted from heavy-ion elastic scattering data analyses at low and intermediate energies are presented. The energy dependence of the nuclear potential is accounted for within a model based on the nonlocal nature of the interaction. The systematics indicates that the heavy-ion nuclear potential can be described in a simple global way through a double-folding shape, which basically depends only on the density of nucleons of the partners in the collision. The possibility of extracting information about the nucleon-nucleon interaction from the heavy-ion potential is investigated.

Design of Gaussian basis sets to the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, tetraoxochromium (IV) ion, and tetraoxochromium (VI) ion

The Generator Coordinate Hartree-Fock (GCHF) method is employed to design 16s, 16s10p, 24s17p13d, 25s17p13d, and 26s17p Gaussian basis sets for the H ((2)S), O ((3)P), O(2-) ((1)S), Cr(3+) ((4)F), Cr(4+) ((3)F), and Cr(6+) ((1)S) atomic species. These basis sets are then contracted to (4s) for H ((2)S), (6s4p) for O ((3)P), and O(2-) ((1)S), (986p3d) for Cr(3+) ((4)F), (10s8p3d) for Cr(4+) ((3)F), and (13s7p) for Cr(6+) (1S) by a standard procedure. For evaluation of the quality of those basis sets in molecular calculations, we have accomplished studies of total and orbital (HOMO and HOMO-1) energies at the HF-Roothaan level for the molecular species of our interest. The results obtained with the contracted basis sets are compared to the values obtained with our extended basis sets and to the standard 6-311G basis set from literature. Finally, the contracted basis sets are enriched with polarization function and then utilized in the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, [Cr(H(2)O)(6)](3+), tetraoxochromium (IV) ion, [CrO(4)](4-), and tetraoxochromium (VI) ion, [CrO(4)](2-). The respective theoretical harmonic frequencies and IR-intensities were computed at the density functional theory (DFT) level. In the DFT calculations we employed the Becke's 1988 functional using the LYP correlation functional. The comparison between the results obtained and the corresponding experimental values indicates a very good description of the IR-spectra of the molecular ions studied, and that the GCHF method is still a legitimate alternative for selection of Gaussian basis sets. (C) 2003 Elsevier B.V. All rights reserved.

An insight into the theoretical investigation of possible piezoelectric effect in samarium titanate (SmTiO3)

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Flammability limits: A review with emphasis on ethanol for aeronautical applications and description of the experimental procedure

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