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)

Consistent modified gravity: dark energy, acceleration and the absence of cosmic doomsday

We discuss modified gravity which includes negative and positive powers of curvature and provides gravitational dark energy. It is shown that in GR plus a term containing a negative power of curvature, cosmic speed-up may be achieved while the effective phantom phase (with w less than -1) follows when such a term contains a fractional positive power of curvature. Minimal coupling with matter makes the situation more interesting: even 1/R theory coupled with the usual ideal fluid may describe the (effective phantom) dark energy. The account of the R(2) term (consistent modified gravity) may help to escape cosmic doomsday.

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)

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.

Final state and thermodynamics of a dark energy universe

As it follows from the classical analysis, the typical final state of a dark energy universe where a dominant energy condition is violated is a finite-time, sudden future singularity (a big rip). For a number of dark energy universes (including scalar phantom and effective phantom theories as well as specific quintessence models) we demonstrate that quantum effects play the dominant role near a big rip, driving the universe out of a future singularity (or, at least, moderating it). As a consequence, the entropy bounds with quantum corrections become well defined near a big rip. Similarly, black hole mass loss due to phantom accretion is not so dramatic as was expected: masses do not vanish to zero due to the transient character of the phantom evolution stage. Some examples of cosmological evolution for a negative, time-dependent equation of state are also considered with the same conclusions. The application of negative entropy (or negative temperature) occurrence in the phantom thermodynamics is briefly discussed.

Study of the potential of irregular shaped bodies and orbits around a non-spherical body

In the present work we show the expressions of the gravitational potential of homogeneous bodies with non-spherical three-dimensional shapes in order to study the trajectories around these bodies. The potentials of a prolate and an oblate ellipsoids with different values of semi-major axis are presented. Their results are validated with a test using a spherical body in order to guarantee the approximation of any body as a polyhedral model of the body. With these expressions we study trajectories of a point of mass around the three-dimensional bodies and the results indicated that there is a group of orbits around those bodies and the polyhedral form of the object does work very well. Copyright IAF/IAA. All rights reserved.

Energy and hydraulic efficiency in conventional water supply systems

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

The feasibility of using wind energy for rural populations lacking electric power in Brazil

In the wake of current global image involving environmental impacts, the use of wind power has had a remarkable growth in recent years as a technique for generating electricity. In fact, it is a source featuring strong dissemination of technology which provides decrease in costs and a greater access to low-income electricity. PROINFA (Incentive Program for Alternative Energy Sources) promotes a greater diffusion of new technologies for power generation, in particular wind-produced. Due to such a scenario on the exploitation of such energy source, current analysis discusses strategies for the development of domestic wind technology and the implications for electricity-lacking rural areas. Analysis shows a similar behavior between rural populations lacking electricity and the amount of potential energy available in the region. It is expected that this assay will contribute towards the establishment of public policies for wind-energy parks on rural farms in the North and Northeast regions of Brazil.

A theoretical study on the gas phase reactions of the anions NbO3-, NbO5-, and NbO2(0H)(2)(-) with H2O and O-2

The potential energy surfaces at the singlet (s) and the triplet (t) electronic states associated with the gas-phase ion/molecule reactions of NbO3-, NbO5-, and NbO2(OH)(2)(-) with H2O and O-2 have been investigated by means of DFT calculations at the B3LYP level. An analysis of the results points out that the most favorable reactive channel comprises s-NbO3- reacting with H2O to give an ion-molecule complex s-NbO3(H2O)without a barrier. From this minima, an intramolecular hydrogen transfer takes place between the incoming water molecule and an oxygen atom of the NbO3- fragment to render the most stable minimum, s-NbO2(OH)(2)(-). This oxyhydroxide system reacts with O-2 along a barrierless process to obtain the triplet t-NbO4(OH)(2)(-)-A intermediate, and the crossing point, CP1, between s and t electronic states has been characterized. The next step is the hydrogen-transfer process between the oxygen atom of a hydroxyl group and the one adjacent oxygen atom to render a minimum with the two OH groups near each other, t-NbO4(OH)(2)(-)-B. From this point, the last hydrogen migration takes place, to obtain the product complex, t-NbO5(H2O)(-), that can be connected with the singlet separated products, s-NbO5- and H2O. Therefore, a second crossing point, CP2, has been localized. The nature of the chemical bonding of the key minima (NbO3-, NbO2(OH)(2)(-), NbO4(OH)(2)(-)-B, and NbO5-) in both electronic states of the reaction and an interaction with O-2 has been studied by topological analysis of Becke-Edgecombe electron-localization function (ELF) and atoms-in-molecules (AIM) methodology. The niobium-oxygen interactions are characterized as unshared-electron (ionic) interactions and some oxygen-oxygen interactions as protocovalent bonds.

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 mass-transportation approach to a one dimensional fluid mechanics model with nonlocal velocity

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