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.

Optimal laser control of molecular photoassociation along with vibrational stabilization

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

On the interaction of small molecules with hemoproteins: Sperm whale myoglobin

The spin label TEMPO does not show a binding to myoglobin molecule in solution. This is probably due to the fact that this protein does not have a hydrophobic pocket large enough to accommodate the TEMPO molecule. In the crystal the spin label is bound and two kinds of spectra are observed: one isotropic and the other anisotropic. The anisotropic site is probably an intermolecular one. The correlation time for the label in the crystal is very sensitive to temperature showing a transition near 30 °C. This change can be explained as a result of the conformational change observed for myoglobin near this temperature: the motion of the spin label becomes more restricted below this temperature. Change in hydration is the probable cause of this structural change. The changes in the EPR spectra of the anisotropic label suggest that it is bound near the first layers of protein in the crystal. © 1985 Societá Italiana di Fisica.

Interaction between Li+ and C60 molecules

MNDO calculations with complete geometry optimization were used to calculate the interaction between Li+ and C60, C- 60 and C2- 60 molecules. In order to determine the more stable configuration, Li+ was approximated to the C60 molecule or to their reduced forms from 10 Å up to the geometric center of the molecule. From the simulations we determine that Li+ remains close to the surface at 5 Å from the geometric center of the C60 molecules. © 1995.

Gravitational Lorentz force and the description of the gravitational interaction

In the context of a gauge theory for the translation group, we have obtained, for a spinless particle, a gravitational analogue of the Lorentz force. Then, we have shown that this force equation can be rewritten in terms of magnitudes related to either the teleparallel or the Riemannian structures induced in spacetime by the presence of the gravitational field. In the first case, it gives a force equation, with torsion playing the role of force. In the second, it gives the usual geodesic equation of general relativity. The main conclusion is that scalar matter is able to feel any one of the above spacetime geometries, the teleparallel and the metric ones. Furthermore, both descriptions are found to be completely equivalent in the sense that they give the same physical trajectory for a spinless particle in a gravitational field.

Interaction of Hawking radiation and a static electric charge

We investigate whether the equality found for the response of static scalar sources interacting (i) with Hawking radiation in Schwarzschild spacetime and (ii) with the Fulling-Davies-Unruh thermal bath in the Rindler wedge is maintained in the case of electric charges. We find a finite result in the Schwarzschild case, which is computed exactly, in contrast with the divergent result associated with the infrared catastrophe in the Rindler case, i.e., in the case of uniformly accelerated charges in Minkowski spacetime. Thus the equality found for scalar sources does not hold for electric charges.

Interaction of Hawking radiation with static sources outside a Schwarzschild black hole

We show that the response rate of (i) a static source interacting with Hawking radiation of a massless scalar field in Schwarzschild spacetime (with the Unruh vacuum) and that of (ii) a uniformly accelerated source with the same proper acceleration in Minkowski spacetime (with the Minkowski vacuum) are equal. We show that this equality will not hold if the Unruh vacuum is replaced by the Hartle-Hawking vacuum. It is verified that the source responds to the Hawking radiation near the horizon as if it were at rest in a thermal bath in Minkowski spacetime with the same temperature. It is also verified that the response rate in the Hartle-Hawking vacuum approaches that in Minkowski spacetime with the same temperature far away from the black hole. Finally, we compare our results with others in the literature.

Conserved sequences in the β subunit of archaeal and eukaryal translation initiation factor 2 (elF2), absent from elF5, mediate interaction with elF2γ

The eukaryotic translation initiation factor 2 (eIF2) binds the methionyl-initiator tRNA in a GTP-dependent mode. This complex associates with the 40 S ribosomal particle, which then, with the aid of other factors, binds to the 5' end of the mRNA and migrates to the first AUG codon, where eIF5 promotes GTP hydrolysis, followed by the formation of the 80 S ribosome. Here we provide a comparative sequence analysis of the β subunit of eIF2 and its archaeal counterpart (aIF2β). aIF2β differs from eIF2β in not possessing an N-terminal extension implicated in binding RNA, eIF5 and eIF2B. The remaining sequences are highly conserved, and are shared with eIF5. Previously isolated mutations in the yeast eIF2β, which allow initiation of translation at UUG codons due to the uncovering of an intrinsic GTPase activity in eIF2, involve residues that are conserved in aIF2β, but not in eIF5. We show that the sequence of eIF2B homologous to aIF2β is sufficient for binding eIF2γ, the only subunit with which it interacts, and comprises, at the most, 78 residues, eIF5 does not interact with eIF2γ, despite its similarity with eIF2β, probably because of a gap in homology in this region. These observations have implications for the evolution of the mechanism of translation initiation.

Gravitomagnetic moments of the fundamental fields

The quadratic form of the Dirac equation in a Riemann space-time yields a gravitational gyromagnetic ratio κ(S) = 2 for the interaction of a Dirac spinor with curvature. A gravitational gyromagnetic ratio κ(S) = 1 is also found for the interaction of a vector field with curvature. It is shown that the Dirac equation in a curved background can be obtained as the square-root of the corresponding vector field equation only if the gravitational gyromagnetic ratios are properly taken into account.

Coupled Bose-Einstein condensate: Collapse for attractive interaction

The collapse of trapped Boson-Einstein condensate (BEC) of atoms in states 1 and 2 was studied. When the interaction among the atoms in state i was attractive the component i of the condensate experienced collapse. When the interaction between an atom in state 1 and state 2 was attractive both components experienced collapse. The time-dependant Gross-Pitaevski (GP) equation was used to study the time evolution of the collapse. There was an alternate growth and decay in the number of particles experiencing collapse.

Confinement and soliton solutions in the SL(3) Toda model coupled to matter fields

We consider an integrable conformally invariant two-dimensional model associated to the affine Kac-Moody algebra sl3(ℂ). It possesses four scalar fields and six Dirac spinors. The theory does not possesses a local Lagrangian since the spinor equations of motion present interaction terms which are bilinear in the spinors. There exists a submodel presenting an equivalence between a U(1) vector current and a topological current, which leads to a confinement of the spinors inside the solitons. We calculate the one-soliton and two-soliton solutions using a procedure which is a hybrid of the dressing and Hirota methods. The soliton masses and time delays due to the soliton interactions are also calculated. We give a computer program to calculate the soliton solutions. © 2002 Published by Elsevier Science B.V.

Effect of anharmonicities in the critical number of trapped condensed atoms with an attractive two-body interaction

The quantitative effect in the maximum number of particles and other static observables was determined. A deviation in the harmonic trap potential that is effective only outside the central part of the potential, with the addition of a term that is proportional to a cubic or quartic power of the distance was considered. Results showed that this study could be easily transferred to other trap geometries to estimate anharmonic effects.

Spatial pattern of parasitism in Diatraea saccharalis Fab. (Lep., Crambidae) populations at two different spatial scales in sugarcane fields in Brazil

The biological control of Diatraea saccharalis is regarded as one of the best examples of successful classical biological control in Brazil. Since the introduction of the exotic parasitoid, Cotesia flavipes, the decrease in D. saccharalis infestation in sugarcane fields has been attributed to the effectiveness of this agent. Native Tachinidae fly parasitoids (Lydella minense and Paratheresia claripalpis) have also been implicated in the success. Quantitative data confirming the actual contribution of these agents to the control of D. saccharalis are, however, rather scant. The purpose of this study was to investigate the spatial pattern of parasitism of these parasitoids in D. saccharalis populations at two large spatial scales (fields and zones). To investigate this subject, a large data set comprising information collected from a sugarcane mill located in the state of São Paulo, Brazil (São João sugarcane mill) was analysed. When regressions between the proportion parasitism against host density were computed, the percentage of significant regressions with either a positive or a negative slope was very small at both spatial scales for both parasitoid species. Regressing the densities of tachinid-parasitized hosts against host densities per field showed that these parasitoids presented a 'moderate aggregative' response to host densities, as 53.33% of the regressions were positively significant. Cotesia flavipes was 'weakly aggregated' on host densities at the field level, because only 33.33% of the regressions were positively significant. At the zone level, neither aggregative nor spatial proportion parasitism responses were evident for either parasitoid species due to the small percentage of significant regressions computed.

Short-distance part of the interaction of D mesons and nucleons

The short-distance part of the low energy interaction of D-mesons and nucleons is investigated in the context of a quark model. The quark model is based on Coulomb gauge QCD. The model contains a confining Coulomb potential and a transverse hyperfine interaction consistent with a finite gluon propagator in the infrared. The basic mechanism for the short-distance interaction between the D-mesons and nucleons is quark interchange. Using Resonating GroupMethod techniques an effective potential for the interaction between nucleons and D mesons can be obtained and used in a Lippmann-Schwinger equation to obtain differential cross-sections and phase shifts.

The interaction of D mesons and nucleons at finite density

We present results on the the influence of changes in the masses and sizes of D mesons and nucleons on elastic DN scattering cross sections and phase shifts in a hadronic medium composed of confined quarks in nucleons. We evaluate the changes of the hadronic masses due to changes of the light constituent quarks at finite baryon density using a chiral quark model based on Coulomb gauge QCD. The model contains a confining Coulomb potential and a transverse hyperfine interaction consistent with a finite gluon propagator in the infrared. We present results for the total cross section and the s-wave phase shift at low energies for isospin I=1-for I=0 and other partial waves the results are similar.