A theoretical study of the binding and electronic spectrum of the Mo-2 molecule

Multiconfigurational SCF and second-order perturbation theory have been employed to study seven low-lying singlet and triplet electronic states of the Mo-2 molecule. The bond order of the ground state has been analyzed based on the effective bond order (EBO), indicating that a fully developed sextuple bond is formed between the two Mo atoms. The experimentally observed excited states a(3)Sigma(+)(u) and A(1)Sigma(+)(u) have been determined and the so-called (3)Lambda excited state identified as the b(3)Sigma(+)(u) state, in agreement with experimental expectations. (C) 2007 Elsevier B.V. All rights reserved.

Spectroscopic and theoretical studies of some 2-ethylsulfinyl-(4 `-substituted)-phenylthioacetates

The analysis of the IR nu(co) bands of the 2-ethylsulfinyl-(4`-substituted)-phenylthioacetates 4`-Y-C(6)H(4)SC(O)CH(2)S(O)Et (Y = NO(2) 1, Cl 2, Br 3, H 4, Me 5, OMe 6) supported by B3LY/6-31G(d,p) calculations along with the NBO analysis for 1.4 and 6 and X-ray analysis for 3, indicated the existence of four gauche (q-g-syn, g(3)-syn. g(1)-atin and q-g(2)-syn) conformers for 1-6 The calculations reproduce quite well the experimental results, i e the computed q-g-syn and g3-syn conformers correspond in the IR spectrum (in solution), to the nu(co) doublet higher frequency component of larger intensity, while the computed grant, conformer correspond to the nu(co) doublet lower frequency component (in solution) NBO analysis showed that the n(s) -> pi(center dot)(c1=o2), no(co) -> sigma(c1-s3), no(co) -> sigma(c1-c4) orbital interactions are the main factors which stabilize the q-g-syn, g(3)-syn, g(1)-anti and q-g(2)-syn conformers for 1, 4 and 6 The no(co) -> sigma(c1-s3) interaction which stabilizes the q-g-syn, g(3)-syn and q-g(2)-syn conformers into a larger extent than the granti conformer, is responsible for the larger tto frequencies of the former conformers relative to the latter one. The q-g-syn, g(3)-syn and q-g(2)-syn conformers are further stabilized sigma(c4-s5) -> pi(co)center dot (strong). pi(co)/sigma(c1-c4,) no(co) -> sigma(c6-H17[Et]) (weak) and pi(co)/sigma(c4-c5) pi(co) (strong) orbital interactions. The q-g-syn conformer is also stabilized by sigma(c4-s5) -> pi(center dot)(co) (strong), pi(co)/sigma(c4-c5).no(co) -> sigma(c6-H17[Et]), pi(C9=C11[ph]) -> sigma(c4-H6x-CH2]) (weak). no((SO)) -> sigma(C11-H23[ph]) (medium) pi(co)/sigma(c4-c5)(strong) orbital interactions. The q-g-syn conformei is further stabilized by the n(S5) O((C))(8-) S((SO))(8+) attractive Coulornbic interaction while the q-g(2)-syn conformer is destabilized by the n55 0,8c-0) repulsive Coulombic interaction. This analysis indicates the following conformer stabilization order. q-g-syn, g(3)-syn > g(1)-anti >> q-g(2)-syn X-ray single crystal analysis of 3 indicates that it assumes in the solid a distorted q-g(2)-syn geometry which is stabilized through almost the same orbital and Coulombic interaction which takes place for the q-g(2)-syn conformer, in the gas, along with dipole moment coupling and a series intermolecular C-HO0 interactions. (C) 2010 Elsevier B V All rights reserved

Conformational preferences for some 2-substituted N-methoxy-N-methylacetamides through spectroscopic and theoretical studies

The analysis of the IR carbonyl band of the 2-substituted N-methoxy-N-methylacetamides Y-CH(2)C(O)-N(OMe)Me (Y = F1, OMe 2, OPh 3, Cl 4), supported by B3LYP/6-311++G(3df, 3pd) calculations along with the NBO analysis for 1-4, indicated the existence of cis-gauche conformers i.e. (c) and (g) for 1 and 3, (c(1), c(2)) and (g(1), g(2)) for 2, and (c) and (g(1), g(2)) for 4. In the gas phase, the g conformer population prevails over the c one, for 1 and 3, the (c(1) + c(2)) population prevails over the (g(1) + g(2)) one for 2, and the (g(1) + g(2)) conformer population is more abundant than (c) one for 4. In n-hexane solution, the cis conformer is more abundant for 1-3. The occurrence of Fermi resonance in the nu(CO) region, in n-hexane, precludes the estimative of relative populations of the (c, g(1), g(2)) conformers for 4. The SCI-PCM calculations agree with the solvent effect on the nu(CO) band component relative intensities for 1-3. NBO analysis showed that the n(N) -> pi.(CO), orbital interaction is the main factor which stabilizes the gauche (g, g(1), g(2)) conformers for 1-4 into a larger extent relative to the cis (c, c(1), c(2)) ones. The n(y) -> pi(.)(Co,) sigma(C-Y) -> pi.(CO,) pi(CO) -> sigma(C-Y) and 7co orbital interactions still contribute, but into a minor extent for the stabilization of the gauche conformers relative to the cis ones. The existence of some pyramidalization at the nitrogen atom of the Weinreb amides 1-4 is responsible for the occurrence of Y(delta)-(4)center dot center dot center dot O(delta)-(9) and Y(delta)-(4)center dot center dot center dot N(delta)-(7) short contacts in the gauche (g, g(1), g(2)) conformers, which originates strong repulsive Coulombic interactions, acting in opposition to the large orbital stabilization of the gauche conformer with respect to the cis one. Therefore, a delicate balance of the Coulombic and orbital interactions seems to be responsible for the observed stabilization of the gauche (g, g(1), g(2)) and cis (c, c(1), c(2)) conformers, both in the gas phase and in the solution for 1-4. However, the cis conformer predominance, in non polar solvents, for the 2-substituted N-methoxy-N-methyl acetamides 1-3, bearing in a first raw (fluorine and oxygen) atoms, is in the opposite direction to the gauche conformer preference for the corresponding 2-substituted N,N-dialkyl-acetamides. (C) 2010 Elsevier B.V. All rights reserved.

Electronic synergism in [RuCl(2)(PPh(3))(2)(amine)] complexes differing the reactivity for ROMP of norbornene and norbornadiene

The reactivity of the new complex [RuCl(2)(PPh(3))(2)(3,5-Me(2)piperidine)], complex 1, was investigated for ring opening metathesis polymerization (ROMP) of norbornene (NBE) and norbornadiene (NBD) in the presence of ethyl diazoacetate (EDA) in CHCl(3). The aim is to observe the combination of PPh(3) and an amine as ancillary ligands concerning the steric hindrance and the electronic perturbation in the properties of the N-bound site when replacing the amines. Thus, the results with 1 were compared to the results obtained when the amine is piperidine (complex 2). Reaction with 1 provides 70% yield of isolated polyNBE (M(n) =8.3 x 10(4) g/mol; PDI = 2.03), whereas 2 provides quantitative reaction (M(n) = 1.2 x 10(5) g/mol; PDI = 1.90) with [NBE]/[Ru] = 5000, [EDA]/[Ru] = 48 and 1.1 mu mol of Ru for 5 min at 25 degrees C. The resulting polymers showed c.a. 62% of trans-polyNBE, determined by (1)H NMR, and T(g) = 32 degrees C, determined by DSC and DMTA. For ROMP of NBD, 1 showed quantitative yield with PDI =2.62 when [NBD]/[Ru] = 5000 for 20 min at 25 degrees C, whereas the reaction with 2 reached 55% with PDI = 2.16 in the same conditions. It is concluded that the presence of the two methyl groups in the piperidine ring provides an increase in the induction period to produce the Ru-carbene species justifying better polyNBE results with 2, and a greater amine(sigma)-> Ru(pi)-> monomer synergism which contributed to the best activation of less tensioned olefin as NBD. (C) 2010 Elsevier B.V. All rights reserved.

Aplicação da metodologia seis sigma em uma empresa de médio porte do setor têxtil

The Six Sigma methodology has received considerable attention in the last two decades. This is due to its great potencial to reduce processes variability, through the use of accurate data, facts and statistical techniques. The methodology seeks to improve the quality of products and services, maximizing the company s financial performance. Specifically, its implementation and results in medium-sized textile enterprises is unknow, although there are signs that the methodology can be applied with success. Considering this scenario, the goal of this research is to describe the application of the Six Sigma methodology in a médium-sized textile company specialized in the production of male shirts in the satate of Rio Grande do Norte, Brazil. First, we present a literature review, seeking to highlight the themes of quality, Six Sigma and its methodology for improvement. Then, we show the implementation of the project selected, depicting the steps and procedures that must be performed. The results confirm the efficiency of Six Sigma in providing significant gains to companies. It is observed substantial improvements in the speed of product development and the flexibility of the parts produced, reducing the process lead time from 12.5 to 6.2 days, which means a performance improvement of over 50%. This leads also to cultural and behaviour change, creating motivation for implementation of new projects and a continuous search for knowledge

Dois critérios de seleção na pré- desmama em bovinos da raça Gir. 2. Efeito na classificação dos animais

A utilização de dois critérios de seleção na pré-desmama, ganho médio diário do nascimento à desmama (GMD) e dias para ganhar 160 kg do nascimento à desmama (D160), foi estudada, analisando-se informações de 16.592 animais, provenientes do controle de desenvolvimento ponderal da Associação Brasileira dos Criadores de Zebu, nascidos no período de 1978 a 1994. Foram incluídos no modelo o efeito fixo de grupo de contemporâneos e os efeitos aleatórios genético aditivo de animal e materno, de ambiente permanente materno e o erro. A covariância entre os efeitos direto e materno foi considerada igual a zero. As estimativas dos componentes de variância e herdabilidade foram obtidas pelo método da máxima verossimilhança restrita e os valores genéticos preditos (VGs), por modelos animais uni-característica. As estimativas de herdabilidade foram: 0,12; 0,05; 0,10 e 0,05 para GMD (efeito direto), GMD (efeito materno), D160 (efeito direto) e D160 (efeito materno), respectivamente. Foram estimadas a correlação genética entre GMD e D160 (efeito direto e materno) e a correlação de classificação (Spearman) entre os valores genéticos para as categorias de touros, vacas e bezerros. As estimativas de correlação genética entre GMD e D160 foram 0,86 e 0,88, para o efeito direto e materno, respectivamente. As estimativas de correlação de ;rank;, também foram altas, entretanto, nenhuma foi igual a um, resultando em alterações na classificação dos animais. A relação entre as médias aritmética (A) e harmônica (H) e o desvio-padrão (S) do GMD ajustado para efeitos ambientais e maternos (GMDc) foi verificada utilizando-se um modelo restrito, sem intercepto, mediante as regressões linear e quadrática do S do GMDc sobre a diferença entre a média aritmética e média harmônica (A-H). Os resultados evidenciaram que, semelhantemente a H, o critério D160 apresentou a propriedade de discriminar touros com progênie mais uniforme.

H-2 and H-infinity-optimal control for the tracking problem with zero variation

The problem of signal tracking, in the presence of a disturbance signal in the plant, is solved using a zero-variation methodology. A state feedback controller is designed in order to minimise the H-2-norm of the closed-loop system, such that the effect of the disturbance is attenuated. Then, a state estimator is designed and the modification of the zeros is used to minimise the H-infinity-norm from the reference input signal to the error signal. The error is taken to be the difference between the reference and the output signals, thereby making it a tracking problem. The design is formulated in a linear matrix inequality framework, such that the optimal solution of the stated control problem is obtained. Practical examples illustrate the effectiveness of the proposed method.

Desempenho ortográfico de escolares do 2º ao 5º ano do ensino público

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

Positronium impact excitation of hydrogen molecule to B-1 Sigma(+)(u) and b(3)Sigma(+)(u) states

Calculation for the electronic excitation of the ground state of H-2 to B (1) Sigma(u)(+) and b(3) Sigma(u)(+) states by positronium- (Ps) atom impact has been carried out using the first Born approximation considering discrete Ps excitations up to n = 6 and Ps ionization in the final state. To include the effect of electron exchange, we propose an alternative approximation scheme in the light of the Rudge approach, which takes into account the composite nature of the Ps-atom projectile.

Positronium atom scattering by H-2 in a coupled-channel framework

The scattering of ortho-positronium (Ps) by H-2 has been investigated using a three-Ps-state (Ps(1s,2s, 2p)H-2(X (1)Sigma(g)(+))) coupled-channel model and using the Born approximation for higher excitations and ionization of Ps and B (1)Sigma(u)(+) and b (3)Sigma(u)(+) excitations of H-2. We employ a recently proposed time-reversal-symmetric non-local electron-exchange model potential. We present a calculational scheme for solving the body-frame fixed-nuclei coupled-channel scattering equations for Ps-H-2, which simplifies the numerical solution technique considerably. Ps ionization is found to have the leading contribution to target-elastic and all target-inelastic processes. The total cross sections at low and medium energies are in good agreement with experiment.

Consistency of superspace low energy equations of motion of 4D Type II superstring with Type II sigma model at tree-level

We derive the torsion constraints and show the consistency of equations of motion of four-dimensional Type II supergravity in superspace. with Type II sigma model. This is achieved by coupling the four-dimensional compactified Type II Berkovits' superstring to an N = 2 curved background and requiring that the sigma-model has superconformal invariance at tree-level. We compute this in a manifestly 4D N = 2 supersymmetric way. The constraints break the target conformal and SU(2) invariances and the dilaton will be a conformal, SU(2) x U(1) compensator. For Type II superstring in four dimensions, worldsheet supersymmetry requires two different compensators. One type is described by chiral and anti-chiral superfields. This compensator can be identified with a vector multiplet. The other Type II compensator is described by twist-chiral and twist-anti-chiral superfields and can be identified with a tensor hypermultiplet. Also, the superconformal invariance at tree-level selects a particular gauge, where the matter is fixed, but not the compensators. After imposing the reality conditions, we show that the Type II sigma model at tree-level is consistent with the equations of motion for Type II supergravity in the string gauge. (C) 2003 Elsevier B.V All rights reserved.

Measurement of the ratio of inclusive cross sections sigma(p(p)over-bar -> Z plus b jet)/sigma(p(p)over-bar -> Z plus jet) at root s=1.96 TeV

Using the data collected with the D0 detector at root s=1.96 TeV, for integrated luminosities of about 180 pb(-1), we have measured the ratio of inclusive cross sections for p(p) over bar -> Z+b jet to p(p) over bar -> Z+jet production. The inclusive Z+b-jet reaction is an important background to searches for the Higgs boson in associated ZH production at the Fermilab Tevatron collider. Our measurement is the first of its kind, and relies on the Z -> e(+)e(-) and Z ->mu(+)mu(-) modes. The combined measurement of the ratio yields 0.021 +/- 0.005 for hadronic jets with transverse momenta p(T)> 20 GeV/c and pseudorapidities vertical bar eta vertical bar < 2.5, consistent with next-to-leading-order predictions of the standard model.

Spin-2 Fields and Helicity

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

Search for flavor changing neutral currents via quark-gluon couplings in single top quark production using 2.3 fb(-1) of p(p)over-bar collisions

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Measurement of the ratio of inclusive cross sections sigma(p(p)over-bar -> Z plus b-quark jet)/sigma(p(p)over-bar -> Z plus jet) at root s=1.96 TeV

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)