Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms

Investiga-se a convergência de conjuntos de bases em direção ao limite numérico da energia Hartree-Fock (HF) total para as seqüências hierárquicas dos conjuntos de bases XZP e ccpVXZ. Para as duas hierarquias, melhoramentos significativos são obtidos com cada incremento em X. Para estimar o limite do conjunto de base completo, uma forma exponencial foi usada. Entre as várias aproximações consideradas aqui, uma extrapolação exponencial de três parâmetros aplicada aos resultados TZP, QZP e 5ZP deu os limites do conjunto de bases mais precisos. Em adição, energias HF dos orbitais moleculares ocupados mais altos de algumas moléculas diatômicas foram calculadas com o conjunto 5ZP e comparadas com as correspondentes obtidas com o conjunto cc-pV5Z e com um método numérico HF.

Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method

Utiliza-se o método coordenada geradora Hartree-Fock para gerar bases Gaussianas adaptadas para os átomos de Li (Z=3) até Xe (Z=54). Neste método, integram-se as equações de Griffin-Hill-Wheeler-Hartree-Fock através da técnica de discretização integral. Comparam-se as funções de ondas geradas neste trabalho com as funções de ondas Roothaan-Hartree-Fock de Clementi e Roetti (1974) e com outros conjuntos de bases relatados na literatura. Para os átomos estudados aqui, os erros em nossas energias totais relativos aos limites numéricos Hartree-Fock são sempre menores que 7,426 milihartree.

Growth and plant mass of radish fertirrigated with different doses nitrogen

ABSTRACT The objective of the present study was to evaluate the effect of nitrogen doses applied via fertigation and associated with different types of crop establishment fertilization on growth and biomass of radish. The experiment was conducted in a greenhouse of the Academic Unit of Agricultural Engineering, Federal University of Campina Grande, from April to May 2014. Treatments consisted of five doses of nitrogen fertilizer applied by fertigation (0, 0.7, 1.4, 2.1 and 2.8g per pot) and three types of crop establishment fertilization (humus 2:2; NPK and control), arranged in a 5 x 3 factor design with four repetitions. The 15 treatments were arranged in 60 plots. The nitrogen source used in the study was urea, divided in three applications: the first application was carried out eight days after transplanting, the second, on day 15, and the third, on day 22. The crop establishment fertilization significantly influenced the growth variables and plant mass of the radish on day 35 after transplanting. The highest values of the variables (number of leaves, plant height, bulb diameter, leaf area, fresh mass of the aerial part, dry mass of the aerial part and root/aerial part were observed in the treatment with humus on day 35 after transplanting. The dose of 2.8g nitrogen per pot corresponding to 6.22g of urea per plant provided the highest yield for the variable number of leafs, leaf area and root length on day 35 after transplanting.

The portuguese insurance industry: basis for strategic process decision

Nowadays, the Portuguese insurance industry operates in a market with a much more aggressive structure than a few decades ago. Markets and the economy have become globalised since the last decade of the 20th century. Market forces have gradually shifted – power is now mainly on the demand side. In order to meet the new requirements, the insurance industry must develop a strong strategic ability to respond to constant changes of the new international economic order.One of the basic aspects of this strategic development will focus on the ability to predict the future. We introduce the subject by briefly describing the sector, its organisational structure in the Portuguese market, and challenges arising from the development of the European Union. We then analyse the economic and financial structure of the sector. From this point of view, we aim at the possibility of designing models that could explain the demand for insurance, claims and technical reserves evolution. Such models, (even if based on the past), would resolve, at least partly, one of the greatest difficulties experienced by insurance companies when estimating the budget. Thus, we examine the existence of variables that explain the previous points, which are capable of forming a basis for designing models that are simple but efficient, and can be used for strategic planning.

Solid-state Marx based two-switch voltage modulator for the On-Line Isotope Mass Separator accelerator at the European Organization for Nuclear Research

A new circuit topology is proposed to replace the actual pulse transformer and thyratron based resonant modulator that supplies the 60 kV target potential for the ion acceleration of the On-Line Isotope Mass Separator accelerator, the stability of which is critical for the mass resolution downstream separator, at the European Organization for Nuclear Research. The improved modulator uses two solid-state switches working together, each one based on the Marx generator concept, operating as series and parallel switches, reducing the stress on the series stacked semiconductors, and also as auxiliary pulse generator in order to fulfill the target requirements. Preliminary results of a 10 kV prototype, using 1200 V insulated gate bipolar transistors and capacitors in the solid-state Marx circuits, ten stages each, with an electrical equivalent circuit of the target, are presented, demonstrating both the improved voltage stability and pulse flexibility potential wanted for this new modulator.

Basis invariant conditions for supersymmetry in the two-Higgs-doublet model

The minimal supersymmetric standard model involves a rather restrictive Higgs potential with two Higgs fields. Recently, the full set of classes of symmetries allowed in the most general two-Higgs-doublet model was identified; these classes do not include the supersymmetric limit as a particular class. Thus, a physically meaningful definition of the supersymmetric limit must involve the interaction of the Higgs sector with other sectors of the theory. Here we show how one can construct basis invariant probes of supersymmetry involving both the Higgs sector and the gaugino-Higgsino-Higgs interactions.

Mass- Radius Relation for Magnetized Strange Quarks Stars

We review the stability of magnetized strange quark matter (MSQM) within the phenomenological MIT bag model, taking into account the variation of the relevant input parameters, namely, the strange quark mass, baryon density, magnetic field and bag parameter. A comparison with magnetized asymmetric quark matter in beta-equilibrium as well as with strange quark matter (SQM) is presented. We obtain that the energy per baryon for MSQM decreases as the magnetic field increases, and its minimum value at vanishing pressure is lower than the value found for SQM, which implies that MSQM is more stable than non-magnetized SQM. The mass-radius relation for magnetized strange quark stars is also obtained in this framework.

Constraints on leptogenesis from a symmetry viewpoint

It is shown that type I seesaw models based on the standard model Lagrangian extended with three heavy Majorana right-handed fields do not have leptogenesis in leading order, if the symmetries of mass matrices are also the residual symmetry of the Lagrangian. In particular, flavor models that lead to a mass-independent leptonic mixing have a vanishing leptogenesis CP asymmetry. Based on symmetry arguments, we prove that in these models the Dirac-neutrino Yukawa coupling combinations relevant for leptogenesis are diagonal in the physical basis where the charged leptons and heavy Majorana neutrinos are diagonal.

Mass spectrometry improvement on an high current ion implanter

The development of accurate mass spectrometry, enabling the identification of all the ions extracted from the ion source in a high current implanter is described. The spectrometry system uses two signals (x-y graphic), one proportional to the magnetic field (x-axes), taken from the high-voltage potential with an optic fiber system, and the other proportional to the beam current intensity (y-axes), taken from a beam-stop. The ion beam mass register in a mass spectrum of all the elements magnetically analyzed with the same radius and defined by a pair of analyzing slits as a function of their beam intensity is presented. The developed system uses a PC to control the displaying of the extracted beam mass spectrum, and also recording of all data acquired for posterior analysis. The operator uses a LabView code that enables the interfacing between an I/O board and the ion implanter. The experimental results from an ion implantation experiment are shown. (C) 2011 Elsevier B.V. All rights reserved.

Análise e aplicação de métodos de modularização no desenvolvimento do produto

Pós-graduação em Engenharia de Produção - FEG

Mass-degenerate Higgs bosons at 125 GeV in the two-Higgs-doublet model

The analysis of the Higgs boson data by the ATLAS and CMS Collaborations appears to exhibit an excess of h -> gamma gamma events above the Standard Model (SM) expectations, whereas no significant excess is observed in h -> ZZ* -> four lepton events, albeit with large statistical uncertainty due to the small data sample. These results (assuming they persist with further data) could be explained by a pair of nearly mass-degenerate scalars, one of which is an SM-like Higgs boson and the other is a scalar with suppressed couplings to W+W- and ZZ. In the two-Higgs-doublet model, the observed gamma gamma and ZZ* -> four lepton data can be reproduced by an approximately degenerate CP-even (h) and CP-odd (A) Higgs boson for values of sin (beta - alpha) near unity and 0: 70 less than or similar to tan beta less than or similar to 1. An enhanced gamma gamma signal can also arise in cases where m(h) similar or equal to m(H), m(H) similar or equal to m(A), or m(h) similar or equal to m(H) similar or equal to m(A). Since the ZZ* -> 4 leptons signal derives primarily from an SM-like Higgs boson whereas the gamma gamma signal receives contributions from two (or more) nearly mass-degenerate states, one would expect a slightly different invariant mass peak in the ZZ* -> four lepton and gamma gamma channels. The phenomenological consequences of such models can be tested with additional Higgs data that will be collected at the LHC in the near future. DOI: 10.1103/PhysRevD.87.055009.

Analysis of six fungicides and one acaricide in still and fortified wines using solid-phase microextraction-gas chromatography/tandem mass spectrometry

A multiresidue gas chromatographic method for the determination of six fungicides (captan, chlorthalonil, folpet, iprodione, procymidone and vinclozolin) and one acaricide (dicofol) in still and fortified wines was developed. Solid-phase microextraction (SPME) was chosen for the extraction of the compounds from the studied matrices and tandem mass spectrometry (MS/MS) detection was used. The extraction consists in a solvent free and automated procedure and the detection is highly sensitive and selective. Good linearity was obtained with correlation coefficients of regression (R2) > 0.99 for all the compounds. Satisfactory results of repeatability and intermediate precision were obtained for most of the analytes (RSD < 20%). Recoveries from spiked wine ranged from 80.1% to 112.0%. Limits of quantification (LOQs) were considerably below the proposedmaximumresidue limits (MRLs) for these compounds in grapes and below the suggested limits for wine (MRLs/10), with the exception of captan.

Climatic patterns and physical controls of chlorophyll-a in the Northeast Atlantic

Tese de Doutoramento, Física, 17 de Dezembro de 2013, Universidade dos Açores.

The development and optimization of a modified single-drop microextraction method for organochlorine pesticides determination by gas chromatography-tandem mass spectrometry

We have developed a new method for single-drop microextraction (SDME) for the preconcentration of organochlorine pesticides (OCP) from complex matrices. It is based on the use of a silicone ring at the tip of the syringe. A 5 μL drop of n-hexane is applied to an aqueous extract containing the OCP and found to be adequate to preconcentrate the OCPs prior to analysis by GC in combination with tandem mass spectrometry. Fourteen OCP were determined using this technique in combination with programmable temperature vaporization. It is shown to have many advantages over traditional split/splitless injection. The effects of kind of organic solvent, exposure time, agitation and organic drop volume were optimized. Relative recoveries range from 59 to 117 %, with repeatabilities of <15 % (coefficient of variation) were achieved. The limits of detection range from 0.002 to 0.150 μg kg−1. The method was applied to the preconcentration of OCPs in fresh strawberry, strawberry jam, and soil.

Cartografia geotécnica subterrânea do maciço granítico de Arca d’Água (Paranhos): implicações para o modelo geomecânico comportamental

Mestrado em Engenharia Geotécnica e Geoambiente