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.

Analytic hierarchy prioritisation of new product development activities for electronics manufacturing

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Contracted GTF basis sets applied to the theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion

Contracted GTF basis sets designed with aid of the Generator Coordinate Hartree-Fock (GCHF) method for H(2S), O2-(1S), and Cr3+(4F) atomic species are applied to perform theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion. The 16s, 16s 10p, and 24s17p13d GTF basis sets were contracted to [4s] for H atom, [6s4p], and [9s6p3d] for O2- and Cr3+, respectively, by Dunning's scheme. For Cr3+, the [9s6p3d] basis set was enriched with f polarization function and used in combination com [4s] and [6s4p] in the study of our interest. The results obtained in this report show that the contracted GTF basis sets used are a useful alternative for the theoretical interpretation of Raman spectrum of hexaaquachromium(III) ion and that GCHF method is an effective alternative to selection of GTF basis sets for theoretical study of vibrational properties of poliatomic species. © 2003 Elsevier Science B.V. All rights reserved.

A new interpretation of the defense glands of neotropical Ruptitermes (Isoptera, Termitidae, Apicotermitinae)

Suicidal altruism has been reported for some species of eusocial insects, in which the individual dies in defense of the society. The termites of the genus Ruptitermes are known for the suicidal behavior of the workers which liberate a sticky defensive secretion by body bursting. In the present paper it is given a new interpretation of the defense glands of Neotropical Ruptitermes based on the morphological analysis of three species collected at Rio Claro, SP, Brazil. Before the current study, the suicidal defensive behavior was attributed to the dehiscence of the salivary gland reservoirs. The defense or dehiscent glands of Neotropical Ruptitermes are pair structures rounded in shape that are independent of the salivary glands. The dehiscent glands consist of multiple secretory units that are kept together by thin connective tissue. Each secretory unit is composed of one cell generally with one peripheral nucleus and characteristic secretion. The three species studied here present some histological differences in the secretory units, probably related to the chemical composition of the secretion.

Characterization and environmental interpretation of a floodplain Holocene paleosoil: Implications for paleohydrological reconstructions in the Upper Paraná River, Brazil

Alluvial paleosoil horizons from the 3 to 4 m high banks of the Paraná River were used to reconstruct the palaeoenvironmental history and palaeohydrological regime of the river. The bank consists of a Middle to Late Holocene sequence of sandy to silty clay layers of overbank deposits. The paleosoil horizon is located to a depth of 1.95 m from the top of the bank and is recognized as a guide horizon throughout the floodplain of the Upper Paraná River floodplain. Analyses of organic matter (δ13C and humic/fulvic acids), palynology (pollen and charcoal fragments), magnetic susceptibility, micromorphology, x-ray diffraction and 14C dating were conducted for samples from two representative profiles of the study area. Two phases were characterized in the history of the river: 1) An older phase, of stability in fluvial hydrology (stasis) with low frequency of floods, which produced conditions for soil development (14C 1700 ± 70 yr. BP). At this period, the predominance of herbaceous vegetation (determinated by pollen and δ13C analyses) suggests a climate less humid than the present one, and 2) A second phase, when climate changed to the present conditions of humidity (annual rain fall of 1600 rum) and characterized by the predominance of C3 plants. Under this new hydrological regime, the river developed an agradational floodplain, with a depositional sedimentary rate of 1.2 mm.y-1. © 2006 Gebrüder Borntraeger.

Characterization of language disorders in children with lead poisoning

Background: lead poisoning can have a negative impact on the neuropsychological functions, including language, due to the damage it causes to the developthent of the Central Nervous System. Aim: to verify the occurrence of language disorders in children who suffered from led poisoning and to verify the correlation between the lead concentration level in the blood and the language disorders presented by the children. Method: language evaluation of 20 preschoolers, with lead concentration level in the blood above 10μg/dl. Results: 13 children presented language impairment involving only phonology or more than one language subsystem. The statistical analysis indicated that no correlation exists between the severity of the language impairment and the concentration levels of lead. Conclusion: the number of children with language impairment indicates lead poisoning as a risk factor for the present alterations, even though other risk factors for language disorders were found and the absence of correlation between the investigated variables.

Growth, disequilibrium and disparities: interpretation of the process of economic development

Includes bibliography

Description and interpretation of Cenozoic vertebrate ichnofossils in Rio Grande do Sul State, Brazil

In the neighborhood of the city of Boqueirão do Leão (State of Rio Grande do Sul, Brazil) a set of three big-sized tunnels has been found. One of the tunnels is only partially filled with sand and accessible along its entire length. It is horizontal, slightly sinuous, 36 m long, up to 4.2 m wide and up to 2.0 m high. The surface morphology of the walls is composed of anthropogenic marks, speleothems, black incrustations and traces like digging scratches and smoothed surfaces. The 2nd tunnel has its entrance blocked by sand and sandstone cobbles, but the end of the tunnel is only partially clogged and therefore accessible. This accessible portion is 12 m long, 3 m wide and 1.5 m high. The 3rd tunnel is completely filled and collapsed and is nowadays only indicated by concave roof features at its end. The general features of the tunnel system and the analysis of the surface morphology of the walls of the accessible portions permit to conclude that the tunnels were produced by ground sloths of the Cenozoic South American megafauna. The size of the tunnels suggests that its excavation was gradually carried out by successive generations of sloth herds, and not by a single individual animal. The primary function of the tunnels probably was not protection from predators, which had easy access to structures of this size, but to shelter during a drier climate. However, it is not yet possible to relate the tunnels to a specific ground sloth genus, a task that depends on the discovery of better-preserved tunnel systems. © 2013 by the Sociedade Brasileira de Paleontologia.

Consumer interpretation of ready to drink orange juice and nectar labelling

The aim of this study was to evaluate consumers' use and interpretation of ready to drink orange juice and nectar label information and its influence on the purchase decision. One hundred and sixty-seven consumers of ready to drink orange juice and nectar were interviewed. The labels were analysed to evaluate their conformance to Brazilian legislation. The manufacturing and shelf life date were the information most often checked, followed by health related issues. Brand, price and flavour were the most important factors for purchase decision. Brand and flavour showed significant association with consumer age. For most interviewed, 'nectar', 'whole' and 'natural' or '100% natural' were not well understood; they were not in accordance with the Brazilian legislation. 'Nectar', 'whole' and 'natural' or '100% natural' received a positive interpretation, whereas 'reconstituted juice' was considered a negative expression. Nevertheless, none of the labels completely conformed to the specific nutritional labelling legislation. © 2013 Institute of Food Science and Technology.

Programa para la eliminación de las barreras de idiomas en el Caribe = Programme for the removal of language barriers in the Caribbean

Analiza las medidas especiales y los programas destinados a superar las barreras de idiomas con el objeto de acelerar el proceso de intercambio entre los paises del Caribe.

Progress report on the programme on the removal of language barriers

Examina los progresos del CDCC en su programa para eliminar las barreras de lenguaje en el Caribe, con el fin de facilitar una colaboracion mas estrecha en areas del desarrollo economico y social entre los paises miembros del CDCC, especialmente en lo que se refiere al establecimiento de un Instituto Caribeno del Lenguaje que coordine las tareas en ese sentido de las organizaciones a nivel nacional y subregional existentes en la region.

Interpretation of searches for supersymmetry with simplified models

The results of searches for supersymmetry by the CMS experiment are interpreted in the framework of simplified models. The results are based on data corresponding to an integrated luminosity of 4.73 to 4.98 fb-1. The data were collected at the LHC in proton-proton collisions at a center-of-mass energy of 7 TeV. This paper describes the method of interpretation and provides upper limits on the product of the production cross section and branching fraction as a function of new particle masses for a number of simplified models. These limits and the corresponding experimental acceptance calculations can be used to constrain other theoretical models and to compare different supersymmetry-inspired analyses. © 2013 CERN.