A comparative study of the low energy HD plus o-/p-H-2 rotational excitation/de-excitation collisions and elastic scattering

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Ultracold collisions between two light indistinguishable diatomic molecules: Elastic and rotational energy transfer in HD plus HD

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

CHIRAL BACKGROUND FOR THE 2-PION EXCHANGE NUCLEAR-POTENTIAL - A PARAMETRIZED VERSION

We argue that the minimal chiral background for the two-pion exchange nucleon-nucleon (NN) interaction has nowadays a rather firm conceptual basis, which entitles it to become a standard ingredient of any modern potential. In order to facilitate applications, we present a parametrized version of a configuration space potential derived previously. We than use it to assess the phenomenological contents of some existing NN potentials.

Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine

The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component relativistic framework using the MOLFDIR program package. The potential energy curves of all possible 23 covalent states were calculated using relativistic complete open shell configuration interaction approach. In addition, four component multireference configuration interaction with single and double excitation calculations were performed in order to infer the effects due to dynamical correlation in vertical excitations. The calculated properties are in good agreement with the available experimental data.

Morse potential energy spectra through the variational method and supersymmetry

The Variational Method is applied within the context of Supersymmetric Quantum Mechanics to provide information about the energy and eigenfunction of the lowest levels of a Hamiltonian. The approach is illustrated by the case of the Morse potential applied to several diatomic molecules and the results are compared with stabilished results. (C) 2000 Elsevier Science B.V.

Unitarity and nonrelativistic potential energy in a higher-order Lorentz symmetry breaking electromagnetic model

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: aspectos experimentais (eletroquímica) e teóricos (ab initio e Teoria do Funcional da Densidade)

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

A quantum chemical study on the formation of phosphorus mononitride

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A joint theoretical and kinetic investigation on the fragmentation of (N-halo)-2-amino cycloalkanecarboxylates

A combined theoretical and experimental study to elucidate the molecular mechanism for the Grob fragmentation of different (N-halo)-2-amino cyclocarboxylates with the nitrogen atom in exocyclic position: (N-Cl)-2-amino cyclopropanecarboxylate (1), (N-Cl)-2-amino cyclobutanecarboxylate (2), (N-Cl)-2-amino cyclopentanecarboxylate (3) and (N-Cl)-2-amino cyclohexanecarboxylate (4), and the corresponding acyclic compounds, (N-Cl)-2-amino isobutyric acid (A), (N-Cl)-2-amino butyric acid (B), has been carried out. The kinetics of decomposition for these compounds and related bromine derivatives were experimentally determined by conventional and stopped-flow UV spectrophotometry. The reaction products have been analyzed by GC and spectrophotometry. Theoretical analysis is based in the localization of stationary points (reactants and transition structures) on the potential energy surface. Calculations were carried out at B3LYP/6-31+G* and MP2/6-31+G* computing methods in the gas phase, while solvent effects have been included by means the self-consistent reaction field theory, PCM continuum model, at MP2/6-31+G* and MP4/6-31+G*//MP2/6-31+G* calculation levels. Based on both experimental and theoretical results, the different Grob fragmentation processes show a global synchronicity index close to 0.9, corresponding to a nearly concerted process. At the TSs, the N-Cl bond breaking is more advanced than the C-C cleavage process. An antiperiplanar configuration of these bonds is reached at the TSs, and this geometrical arrangement is the key factor governing the decomposition. In the case of 1 and 2 the ring strain prevents this spatial disposition, leading to a larger value of the activation barrier. Natural population analysis shows that the polarization of the N-Cl and C-C bonds along the bond-breaking process can be considered the driving force for the decomposition and that a negative charge flows from the carboxylate group to the chlorine atom to assist the reaction pathway. A comparison of theoretical and experimental results shows the relevance of calculation level and the inclusion of solvent effects for determining accurate unimolecular rate coefficients for the decomposition process. © 2002 Published by Elsevier Science B.V.

Estudo conformacional do peptídeo IAN e seus fragmentos pelo método de análise sistemática reduzida

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Molecular properties of the PCO radical: heat of formation and the isomerization pathways

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

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.

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.

Energy efficiency for standard penetration tests

The need for standardization of the measured blow count number N-spt into a normalized reference energy value is now fully recognized. The present paper extends the existing theoretical approach using the wave propagation theory as framework and introduces an analysis for large displacements enabling the influence of rod length in the measured N-spt values to be quantified. The study is based on both calibration chamber and field tests. Energy measurements are monitored in two different positions: below the anvil and above the sampler. Both experimental and numerical results demonstrate that whereas the energy delivered into the rod stem is expressed as a ratio of the theoretical free-fall energy of the hammer, the effective sampler energy is a function of the hammer height of fall, sampler permanent penetration, and weight of both hammer and rods. Influence of rod length is twofold and produces opposite effects: wave energy losses increase with increasing rod length and in a long rod composition the gain in potential energy from rod weight is significant and may partially compensate measured energy losses. Based on this revised approach, an analytical solution is proposed to calculate the energy delivered to the sampler and efficiency coefficients are suggested to account for energy losses during the energy transference process.

Effect of TiO2 surface modification in Rhodamine B photodegradation

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