Ab initio study of high tridymite by the formalism generator coordinate Hartree-Fock

The Generator Coordinate Hartree-Fock (GCHF) Method is applied to generate extended 14s 8p and 17s 11p Gaussian basis sets for the atoms O and Si, respectively. The role of the weight functions in the assessment of the numerical integration range of the GCHF is shown. The Gaussian basis sets are contracted to [6s4p] O atom and [8s5p] Si atom by the Dunning's segmented contraction scheme. To evaluate the quality of our contracted [6s4p] and [8s5p] bases in molecular calculations we accomplish calculations of total and orbital energies in the Hartree-Fock-Roothaan method for O-2 and SiO molecules. We compare the results obtained with the our (14s 8p) and (17s 11p) bases sets with the of 6-311G basis and with values from the literature. The addition of one d polarization function in the silicon basis and its utilization with the basis for oxygen leads to the calculation of electronic properties and IR Spectrum of high tridymite in space group D-3d. (C) 1999 Elsevier B.V. B.V. All rights reserved.

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.

Theoretical and experimental study of the infrared spectrum of isonicotinamide

The IR-spectrum of the isonicotinamide molecule (C(2)H(2)NC(3)H(2)CONH(2)) is studied by means of theoretical and experimental methods. For an appropriate representation of the molecular environment, Gaussian basis sets to the atoms of these molecule are built and then contracted (5s and 6s5p). For evaluation of the quality of contracted basis sets in molecular calculations, we have accomplished calculations of the total and the orbital (HOMO and HOMO-1) energies in the HF-Roothaan method for the molecule studied. The results obtained with the contracted basis sets [5s/6s5p] are compared to values obtained with our (21s/22s14p) basis sets and with those obtained with the D95, 6-31G, and 6-311G basis sets from literature. It was added one d polarization function in the [6s5p] contracted basis set for C ((3)P) atom, which was used in combination with the basis sets for H ((2)S), N ((4)S). and O((3)P) atoms to calculate the infrared spectrum of isonicotinamide. The calculations were performed at B3LYP level and were compared to corresponding experimental values also obtained in our laboratory. The theoretical results in comparison with the corresponding experimental values indicate a very good interpretation of the IR-spectrum and that the strategy of an appropriate representation of the molecular environment through the basis sets is an effective alternative to investigate vibrational theoretical properties of the nicotinamide molecule. (c) 2006 Published by Elsevier B.V.

Systematic analysis of the Fourier transform spectrum of (CH3OH)-C-13 between 400 and 950 cm(-1)

We have investigated a high-resolution Fourier transform (FT) absorption spectrum of the (CH3OH)-C-13 isotopomer of methanol from 400 to 950 cm(-1) with the Ritz program. We present the assignments of 7160 transitions, 3021 of which belong to Asymmetry, and 4139 to E-symmetry. These transitions occur between states labeled by K quantum numbers up to 14, and by torsional quantum numbers n up to 4. The Ritz program evaluated the energies of the 4684 involved levels with an accuracy of the order of 10(-4) cm(-1). All of the assigned lines correspond to transitions involving torsionally excited levels within the ground small-amplitude vibrational state. (c) 2005 Elsevier B.V. All rights reserved.

Measuring the spectra of high energy neutrinos with a kilometer-scale neutrino telescope

We investigate the potential of a future kilometer-scale neutrino telescope, such as the proposed IceCube detector in the South Pole, to measure and disentangle the yet unknown components of the cosmic neutrino flux, the prompt atmospheric neutrinos coming from the decay of charmed particles and the extra-galactic neutrinos in the 10 TeV to 1 EeV energy range. Assuming a power law type spectra, dphi(nu)/dE(nu)similar toalphaE(nu)(beta), we quantify the discriminating power of the IceCube detector and discuss how well we can determine magnitude (alpha) as well as slope (beta) of these two components of the high energy neutrino spectrum, taking into account the background coming from the conventional atmospheric neutrinos.

Soliton spectrum of integrable models with local symmetries

The soliton spectrum (massive and massless) of a family of integrable models with local U(1) and U(1) ⊗U(1) symmetries is studied. These models represent relevant integrable deformations of SL(2,ℝ) ⊗U(1) n-1-WZW and SL(2,ℝ) ⊗ SL(2,ℝ) ⊗U(1) n-2-WZW models. Their massless solitons appear as specific topological solutions of the U(1)(or U(1) ⊗ U(1)-) CFTs. The nonconformal analog of the GKO-coset formula is derived and used in the construction of the composite massive solitons of the ungauged integrable models. © SISSA/ISAS 2002.

FT-IR analysis of acid black dye biodegradation using saccharomyces cerevisiae immobilized with treated sugarcane bagasse

Textile industries use large amounts of water in dyeing processes and a wide variety of synthetic dyes. A small concentration of these dyes in the environment can generate highly visible pollution and changes in aquatic ecosystems. Adsorption, biosorption, and biodegradation are the most advantageous dye removal processes. Biodegradation occurs when enzymes produced by certain microorganisms are capable of breaking down the dye molecule. To increase the efficiency of these processes, cell immobilization enables the reuse of the immobilized cells and offers a high degree of mechanical strength, allowing metabolic processes to take place under adverse conditions. The aim of the present study was to investigate the use of Saccharomyces cerevisiae immobilized in activated sugarcane bagasse for the degradation of Acid Black 48 dye in aqueous solutions. For such, sugarcane bagasse was treated with polyethyleneimine (PEI). Concentrations of a 1 % S. cerevisiae suspension were evaluated to determine cell immobilization rates. Once immobilization was established, biodegradation assays for 240 h with free and immobilized yeast in PEI-treated sugarcane bagasse were evaluated by Fourier transform infrared spectrophotometry. The results indicated a probable change in the dye molecule and the possible formation of new metabolites. Thus, S. cerevisiae immobilized in sugarcane bagasse is very attractive for biodegradation processes in the treatment of textile effluents. © 2013 Springer Science+Business Media Dordrecht.

Flattening of the resonance spectrum of hadrons from κ-deformed Poincaré algebra

Recently Lukierski et al. [1] defined a κ-deformed Poincaré algebra which is characterized by having the energy-momentum and angular momentum sub-algebras not deformed. Further Biedenharn et al. [2] showed that on gauging the κ-deformed electron with the electromagnetic field, one can set a limit on the allowed value of the deformation parameter ∈ ≡ 1/κ < 1 fm. We show that one gets Regge like angular excitations, J, of the mesons, non-strange and strange baryons, with a value of ∈ ∼ 0.082 fm and predict a flattening with J of the corresponding trajectories. The Regge fit improves on including deformation, particularly for the baryon spectrum.

Fermentation and aerobic stability of high-moisture corn silages inoculated with different levels of Lactobacillus buchneri

Fermentation and aerobic stability were evaluated in high-moisture corn (HMC) silage inoculated with different levels of Lactobacillus buchneri. The HMC composed of 654 g/kg dry matter (DM) was ensiled in quadruplicate laboratory silos (7 L) per treatment. L. buchneri 40788 was applied at 5 × 10(4); 1 × 10(5); 5 × 10(5); and 1 × 10(6) cfu/g to the ground corn. Silages with no additive were used as controls. After 140 d of ensiling, the silages were subjected to an aerobic stability evaluation for 12 days in which the chemical parameters, microbiological parameters and silage temperature were measured to determine the aerobic deterioration. The lactic acid, acetic acid and propionic acid concentrations did not differ between silages. The fermentation parameters of HMC were not affected by L. buchneri. The HMC containing L. buchneri had a low number of yeast and mould colonies and a more stable pH until in the eighth measurement, which improved the aerobic stability without affecting gas loss. Doses of L. buchneri greater than or equal to 5 × 10(5) cfu/g applied to the HMC were the most efficient in control of aerobic deterioration.

Synthesis, characterization and biological analysis of the complex [VO(Hdhp)(2)] (H(2)dhp=2,3-dihydroxypyridine)

A new vanadium (IV) complex with the monoanion of 2,3-dihydroxypyridine (H(2)dhp), or 3-hydroxy-2(1H)-pyridone, was synthesized, characterized by physicochemical techniques and tested biologically. The EPR data for the [VO(Hdhp)(2)] complex in DMF are: g(x) = 1.9768, g(y) = 1.9768 and g(z) = 1.9390; A values (10(-4) cm(-1)): A(x), 59.4; A(y//), 59.4; A(z), 171.0. The vV=O band in the IR spectrum of the complex is at 986 cm(-1). The complex is paramagnetic, with mu(eff) = 1.65 BM (d(1), spin-only) at 25 degrees C. The irreversible oxidation process [V(V)/V(IV)] of the [VO(Hdhp)(2)] complex, as revealed in a cyclic voltammogram, occurs at 876 mV. The calculated molecular structure of [VO(Hdhp)(2)] shows the vanadium(IV) center in a distorted square pyramidal environment, with the oxo ligand in the apical position and the oxygen donor atoms of the Hdhp ligands in the basal positions. The ability of [VO(Hdhp)(2)] to mimic insulin, and its toxicity to hepato-biliary functions, were investigated in streptozotocin-induced diabetic rats and it was concluded that the length of treatment and the amount of [VO(Hdhp)(2)] administered were effective in reducing experimental diabetes.

Preparation and characterization of free films of high amylose/pectin mixtures cross-linked with sodium trimetaphosphate

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Performance characteristics of high performance liquid chromatography, first order derivative UV spectrophotometry and bioassay for fluconazole determination in capsules

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

Spin and pseudospin symmetries in the antinucleon spectrum of nuclei

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Orbit determination using GPS including perturbations due to geopotential coefficients of high degree and order and solar radiation pressure

The main target here is to determine the orbit of an artificial satellite, using signals of the GPS constellation and least squares algorithms implemented through sequential Givens rotations as a method of estimation, with the aim of improving the performance of the orbit estimation process and, at the same time, minimizing the computational procedure cost. Geopotential perturbations up to high order and direct solar radiation pressure were taken into account. It was also considered the position of the GPS antenna on the satellite body that, lately, consists of the influence of the satellite attitude motion in the orbit determination process. An application has been done, using real data from the Topex/Poseidon satellite, whose ephemeris is available at Internet. The best accuracy obtained in position was smaller than 5 meters for short period (2 hours) and smaller than 28 meters for long period (24 hours) orbit determination. In both cases, the perturbations mentioned before were taken into consideration and the analysis occurred without selective availability on the signals measurements.