Analytical functions for the ground state potential surfaces of C3 (X 1 Σ g+) and HCN (X 1 Σ +)

Analytic functions have been obtained to represent the potential energy surfaces of C3 and HCN in their ground electronic states. These functions closely reproduce the available data on the energy, geometry, and force constants in all stable conformations, as well as data on the various dissociation products, and ab initio calculations of the energy at other conformations. The form of the resulting surfaces are portrayed in various ways and discussed briefly.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcal/mol, in excellent agreement with the reported ab initio value. Model one-dimensional and "exact" full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased "fixed-node" diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm(-1) in Cartesian coordinates and 22.6 cm(-1) in normal coordinates, with an uncertainty of 2-3 cm(-1). This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm(-1). The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm(-1). These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm(-1), and agree well with the experimental values of 21.6 and 2.9 cm(-1) for the H and D transfer, respectively. (C) 2008 American Institute of Physics.

Land administration in a micro-state: the role of land use planning

Land policy in micro-states and the land administration that underpins it is often devised within a legacy framework inherited from a colonial past. Independence has allowed self-determination of the future political direction yet the range, legal framework, institutional structure and administration systems tend to mirror those of ex-colonial powers. Do land policies, administration systems and processes developed to serve large heavily populated countries scale down to serve the requirements of micro-states? The evidence suggests not: many land administration systems in the Caribbean face difficulties due to poor records, unclear title, exploitation of state lands, incomplete or ongoing land reform programmes, irregular or illegal settlement and non-enforced planning regulations. Land matters are typically the responsibility of several government departments and agencies responsible for land titling and registration, cadastral surveying of property interests, physical planning, taxation and financial regulation. Although planning is regarded as a land administration function, organisational responsibility usually rests with local rather than central government in large countries, but in microstates local government may be politically weak, under-resourced or even non-existent. Using a case study approach this paper explores how planning functions are organised in the Caribbean state of St Vincent & the Grenadines in relation to land administration as a whole and compares the arrangement with other independent micro-states in the region.

A rare case of solution and solid state inter-conversion of two copper(II) dimers and a copper(II) chain

Three Cu(II)-azido complexes of formula [Cu2L2(N-3)(2)] (1), [Cu2L2(N-3)(2)]center dot H2O (2) and [CuL(N-3)](n) (3) have been synthesized using the same tridentate Schiff base ligand HL (2-[(3-methylaminopropylimino)-methyl]-phenol), the condensation product of N-methyl-1,3-propanediamine and salicyldehyde). Compounds 1 and 2 are basal-apical mu-1,1 double azido bridged dimers. The dimeric structure of 1 is centro-symmetric but that of 2 is non-centrommetric. Compound 3 is a mu-1,1 single azido bridged 1D chain. The three complexes interconvert in solution and can be obtained in pure form by carefully controlling the synthetic conditions. Compound 2 undergoes an irreversible transformation to 1 upon dehydration in the solid state. The magnetic properties of compounds 1 and 2 show the presence of weak antiferromagnetic exchange interactions mediated by the double 1,1-N-3 azido bridges (J = -2.59(4) and -0.10(1) cm-(1), respectively). The single 1,1-N-3 bridge in compound 3 mediates a negligible exchange interaction.

Observation in the MINOS far detector of the shadowing of cosmic rays by the sun and moon

The shadowing of cosmic ray primaries by the moon and sun was observed by the MINOS far detector at a depth of 2070 mwe using 83.54 million cosmic ray muons accumulated over 1857.91 live-days. The shadow of the moon was detected at the 5.6 sigma level and the shadow of the sun at the 3.8 sigma level using a log-likelihood search in celestial coordinates. The moon shadow was used to quantify the absolute astrophysical pointing of the detector to be 0.17 +/- 0.12 degrees. Hints of interplanetary magnetic field effects were observed in both the sun and moon shadow. Published by Elsevier B.V.

The magnetized steel and scintillator calorimeters of the MINOS experiment

The Main Injector Neutrino Oscillation Search (MINOS) experiment uses an accelerator-produced neutrino beam to perform precision measurements of the neutrino oscillation parameters in the ""atmospheric neutrino"" sector associated with muon neutrino disappearance. This long-baseline experiment measures neutrino interactions in Fermilab`s NuMI neutrino beam with a near detector at Fermilab and again 735 km downstream with a far detector in the Soudan Underground Laboratory in northern Minnesota. The two detectors are magnetized steel-scintillator tracking calorimeters. They are designed to be as similar as possible in order to ensure that differences in detector response have minimal impact on the comparisons of event rates, energy spectra and topologies that are essential to MINOS measurements of oscillation parameters. The design, construction, calibration and performance of the far and near detectors are described in this paper. (C) 2008 Elsevier B.V. All rights reserved.

Solid-state NMR characterization of a series of copolymers containing fluorene, phenylene and thiophene units

Fluorene and thiophene units are commonly used in polymeric materials for electro-optical applications. Due to differences in reactivity, the final composition of polymers containing these components often differs from that used in their preparation. This contribution describes the synthesis of PPV type terpolymers built by fluorene, phenylene and thiophene units and their quantification by CPMAS NMR. The similarity of the three aromatic co-monomers makes it difficult to separate the analytical responses that would allow quantification of each copolymer unit in the chain. In this sense, we show that the combination of dipolar dephased CPMAS with radiofrequency ramp and proper spectral treatment allows a good estimation and quantification of the copolymer constitution. (C) 2011 Elsevier Ltd. All rights reserved.

Synthesis, characterization and thermal studies of solid state 4-methylbenzylidenepyruvate of some trivalent metal ions

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

Influence of cage fish farming on the diet of dominant fish species of a Brazilian reservoir (Tiete River, High Parana River basin)

The cage farming of aquatic organisms was initiated 50 years ago, and was introduced to Brazil in the 1990's. In these systems, there is an input of organic matter from ration that is not totally used by the cage fishes, becoming available for the organisms of adjacent biota, including fish fauna. The aim of this work is to evaluate the interference in the diet of three dominant fish species (Plagioscion squamosissimus Heckel, 1840, Astyanax altiparanae Garutti and Britski, 2000 and Metynnis maculatus Kner, 1858) associated with ish cage farming. For determination of the diet, the Alimentary Index (AI) was used. In both stretches (around cage farm and control), P. squamosissimus selected aquatic insects, while A. altiparanae preferred terrestrial insects and M. maculatus eats ration remains. Diferences in abundance of these feeding resources found of the stomach content were observed among the two stretches. Thus, the small alterations in the diets of P. squamosissimus and A. altiparanae, indicate that cage farming can change the diet of resident species in reservoirs. This practice also influences the population structure of fish species, since higher middle standard lengths were found in A. altiparanae and P. squamosissimus populations resident around cage farms, in relation to the control stretch.

SOLID STATE ELECTROCHEMICAL BEHAVIOR of USNIC ACID AT A GLASSY CARBON ELECTRODE

The electrochemical redox behavior of usnic acid, mainly known for its antibiotic activity, has been investigated using cyclic, differential pulse and square wave voltammetry in aqueous electrolyte. These studies were carried out by solid state voltammetry with the solid mechanically attached on the surface of a glassy carbon electrode and at different pH values. Usnic acid did not present any reduction reaction. The pH-dependent electrochemical oxidation occurs in three steps, one electron and one proton irreversible processes, assigned to each of the hydroxyl groups in the molecule. Adsorption of the non-electroactive oxidation product was also observed, blocking the electrode surface. An oxidation mechanism was proposed and electroanalytical methodology was developed to determine usnic acid.