Rovibrational energy levels of hydrogen peroxide, studied by MULTIMODE with a reaction path Hamiltonian

Recently. Carter and Handy [J. Chem. Phys. 113 (2000) 987] have introduced the theory of the reaction path Hamiltonian (RPH) [J. Chem. Phys. 72 (1980) 99] into the variational scheme MULTIMODE, for the calculation of the J = 0 vibrational levels of polyatomic molecules, which have a single large-amplitude motion. In this theory the reaction path coordinate s becomes the fourth dimension of the moment-of-inertia tensor, and must be treated separately from the remaining 3N - 7 normal coordinates in the MULTIMODE program. In the modified program, complete integration is performed over s, and the M-mode MULTIMODE coupling approximation for the evaluation of the matrix elements applies only to the 3N - 7 normal coordinates. In this paper the new algorithm is extended to the calculation of rotational-vibration energy levels (i.e. J > 0) with the RPH, following from our analogous implementation for rigid molecules [Theoret. Chem. Acc. 100 (1998) 191]. The full theory is given, and all extra terms have been included to give the exact kinetic energy operator. In order to validate the new code, we report studies on hydrogen peroxide (H2O2), where the reaction path is equivalent to torsional motion. H2O2 has previously been studied variationally using a valence coordinate Hamiltonian; complete agreement for calculated rovibrational levels is obtained between the previous results and those from the new code, using the identical potential surface. MULTIMODE is now able to calculate rovibrational levels for polyatomic molecules which have one large-amplitude motion. (C) 2003 Elsevier B.V. All rights reserved.

Theoretical rovibrational line intensities in the electronic ground state of ozone

First-principles calculations of absolute line intensities and rovibrational energies of ozone (O-16(3)) are reported using potential energy and electric dipole moment functions calculated by the internally contracted MRCI approach. The rovibrational energies and eigenfunctions (up to about 8500 cm(-1) and J = 64) were obtained variationally with an exact Hamiltonian in internal valence coordinates. More than 4.8 x 10(6) electric dipole transition matrix elements were calculated for the absolute rovibrational line intensities. They are compared with the values of the HITRAN database. The purely rotational absolute line intensities in the (000) state and the rovibrational intensities for the (001)-(000) band agree to within about 0.3 to 1% for the (0 10)-(000) band to within about 3 to 4%. Excellent agreement with experiment is also achieved for low-lying overtone and combination bands. Inconsistencies are found for the (100)-(000) band overlapping with the antisymmetric stretching fundamental and also for the (002)-(000) antisymmetric stretching overtone. The generated dipole moment function can be used for predicting the absorption intensities in any of the heavier isotopomers, hot bands or the rates of spontaneous emission.

Rapid selective separation of americium/curium from simulated nuclear forensic matrices using triazine ligands

In analysis of complex nuclear forensic samples containing lanthanides, actinides and matrix elements, rapid selective extraction of Am/Cm for quantification is challenging, in particular due the difficult separation of Am/Cm from lanthanides. Here we present a separation process for Am/Cm(III) which is achieved using a combination of AG1-X8 chromatography followed by Am/Cm extraction with a triazine ligand. The ligands tested in our process were CyMe4-BTPhen, CyMe4- BTBP, CA-BTP and CA-BTPhen. Our process allows for purification and quantification of Am and Cm (recoveries 80%–100%) and other major actinides in < 2d without the use of multiple columns or thiocyanate. The process is unaffected by high level Ca(II)/Fe(III)/Al(III) (10mg mL−1) and thus requires little pre-treatment of samples.

WRITING ELECTRONIC FERROMAGNETIC STATES IN A HIGH-TEMPERATURE PARAMAGNETIC NUCLEAR SPIN SYSTEM

In this paper, we use Nuclear Magnetic Resonance (NMR) to write electronic states of a ferromagnetic system into high-temperature paramagnetic nuclear spins. Through the control of phase and duration of radio frequency pulses, we set the NMR density matrix populations, and apply the technique of quantum state tomography to experimentally obtain the matrix elements of the system, from which we calculate the temperature dependence of magnetization for different magnetic fields. The effects of the variation of temperature and magnetic field over the populations can be mapped in the angles of spin rotations, carried out by the RF pulses. The experimental results are compared to the Brillouin functions of ferromagnetic ordered systems in the mean field approximation for two cases: the mean field is given by (i) B = B(0) + lambda M and (ii) B = B(0) + lambda M + lambda`M(3), where B(0) is the external magnetic field, and lambda, lambda` are mean field parameters. The first case exhibits second order transition, whereas the second case has first order transition with temperature hysteresis. The NMR simulations are in good agreement with the magnetic predictions.

A study of the relaxation dynamics in a quadrupolar NMR system using Quantum State Tomography

This article reports a relaxation study in an oriented system containing spin 3/2 nuclei using quantum state tomography (QST). The use of QST allowed evaluating the time evolution of all density matrix elements starting from several initial states. Using an appropriated treatment based on the Redfield theory, the relaxation rate of each density matrix element was measured and the reduced spectral densities that describe the system relaxation were determined. All the experimental data could be well described assuming pure quadrupolar relaxation and reduced spectral densities corresponding to a superposition of slow and fast motions. The data were also analyzed in the context of Quantum Information Processing, where the coherence loss of each qubit of the system was determined using the partial trace operation. (C) 2008 Elsevier Inc. All rights reserved.

Fazer a ponte para a escola de todos(as)

The purpose of this study is to understand what are the matrix elements in which everyday activities of social author/authors, actor/actors and actress/actresses are embedded, in order to carry out the Escola da Ponte s political and pedagogic process (PPP). Thus, the object of this study is to reflect on an experience developed in a public school supported by the Portuguese State within the scenario of institutions that are committed to building up a school of the people by investing in democratization and community participation in their management process. The methodological course of action was targeted at the presuppositions of qualitative research (WOODS, 1999; BURGESS, 1997; MILLS, 1982; OLIVEIRA, 1998; BOGDAN and BIKLEN, 1994; MACEDO, 2000; CASAL, 1996; GEERTZ, 2000), with data collected from random word association (MACHADO and CARVALHO, 2003), the discourse of the interviewed (KAUFMANN, 1996; SILVA, 2006; 2002), observation notes and documents (ELIAS, 1997). Based on a multiple reference and theoretical framework, the investigation revealed elements that are construed as the raw material and pillars supporting the bridge of a school of the people, as well as the self-organization of the school community which emerges as a dimension that binds together all the elements and brings new arrangements into the school dynamics by moving from the individual to the society (DUPUY, 1990). Along this line, the central argument is that in the short and long run the public school quality does not spring from macro educational policies, nor from ephemeral mass-production programs, projects or governmental policies, but from the intent of the professionals working there in becoming authors and characters in the process of building up and carrying out the PPP. The Project has been conceived in the light of the needs and intentionality of the community whose support comes from the participation and social control held by the students families and the community s power to force to action public administration central agencies aiming at having the State fulfill its responsibilities

Single real transformation matrices applied to double three-phase transmission lines

Single real transformation matrices are tested as phase-mode transformation matrices of typical symmetrical systems with double three-phase and two parallel double three-phase transmission lines. These single real transformation matrices are achieved from eigenvector matrices of the mentioned systems and they are based on Clarke's matrix. Using linear combinations of the Clarke's matrix elements, the techniques applied to the single three-phase lines are extended to systems with 6 or 12 phase conductors. For transposed double three-phase lines, phase Z and Y matrices are changed into diagonal matrices in mode domain. Considering non-transposed cases of double three-phase lines, the results are not exact and the error analyses are performed using the exact eigenvalues. In case of two parallel double three-phase lines, the exact single real transformation matrix has not been obtained yet. Searching for this exact matrix, the analyses are based on a single homopolar reference. For all analyses in this paper, the homopolar mode is used as the only homopolar reference for all phase conductors of the studied system. (C) 2008 Elsevier B.V. All rights reserved.

Oestrogen supplementation following castration promotes stromal remodelling and histopathological alterations in the Mongolian gerbil ventral prostate

The effect of oestradiol on the intact and castrated adult gerbil prostate was evaluated by focussing on stromal and epithelial disorders, and hormonal receptor immunoreactivity. The experimental animals were studied by histological, histochemical and immunohistochemical techniques, morphometric-stereological analysis and transmission electron microscopy. Epithelial alterations in the oestradiol-treated animals were frequent, with an increase in epithelial cell height, areas of intense dysplasia and hyperplasia and formation of prostatic intraepithelial neoplasia (PIN). Another aspect that did not depend on the presence of testosterone was the arrangement of the fibrillar and non-fibrillar elements of the extracellular matrix among smooth muscle cells (SMC), suggesting a possible role of these cells in rearrangement and synthesis of these components, after oestrogenic treatment. In the castrated animals, an accumulation of extracellular matrix elements under the epithelium was evident, while in the intact animals the same compounds were dispersed and scarce. In the groups of intact and castrated animals, SMC and fibroblasts exhibited a secretory phenotype, which was accentuated after oestradiol administration. There was an increase of the immunoreactivity to alpha-oestrogen and androgen receptors in hyperplastic areas compared to normal epithelium, revealing the involvement of these steroid receptors in the hyperplasia and PIN development.

Integrable aspects of the scaling q-state Potts models I: bound states and bootstrap closure

We discuss the q-state Potts models for q less than or equal to 4, in the scaling regimes close to their critical or tricritical points. Starting from the kink S-matrix elements proposed by Chim and Zamolodchikov, the bootstrap is closed for the scaling regions of all critical points, and for the tricritical points when 4 > q greater than or equal to 2. We also note a curious appearance of the extended last line of Freudenthal's magic square in connection with the Potts models. (C) 2003 Elsevier B.V. B.V. All rights reserved.

Trilepton signal for supersymmetry at the Fermilab Tevatron reexamined

Within a wide class of models, the CERN LEP2 lower limit of 95 GeV on the chargino mass implies gluinos are heavier than similar to 300 GeV. In this case electroweak (W) over tilde(1)(W) over tilde(1) production and (W) over tilde(1)(Z) over tilde(2) production are the dominant supersymmerry (SUSY) processes at the Fermilab Tevatron, and the extensively examined isolated trilepton signal From (W) over tilde(1)(Z) over tilde(2) production assumes an even greater importance. We update our previous calculations of the SUSY reach of luminosity upgrades of the Fermilab Tevatron in this channel incorporating (i) decay matrix elements in the computation of the momenta of leptons from chargino and neutralino decays, (ii) the trilepton background from W*Z* and W*gamma* production which, though neglected in previous analyses, turns out to be the dominant background, and finally, (iii) modified sets of cuts designed to reduce these new backgrounds and increase the range of model parameters for which the signal is observable. We show our improved projections for the reach for SUSY of both the Fermilab Main Injector and the proposed TeV33 upgrade. We also present opposite sign same flavor dilepton invariant mass distributions as well as the p(T) distributions of leptons in SUSY trilepton events, and comment upon how the inclusion of decay matrix elements impacts upon the Tevatron reach, as well as upon the extraction of neutralino masses.

Superstring in a pp-wave background at finite temperature. TFD approach

A thermodynamical analysis for the type IIB superstring in a pp-wave background is considered. The thermal Fock space is built and the temperature SUSY breaking appears naturally by analyzing the thermal vacuum. All the thermodynamical quantities are derived by evaluating matrix elements of operators in the thermal Fock space. This approach seems to be suitable to study thermal effects in the BMN correspondence context. (C) 2004 Elsevier B.V. All rights reserved.

On the Baker-Akhiezer function in the AKNS scheme

Expressions for the Baker-Akhiezer function and their logarithmic space and time derivatives are derived in terms of the matrix elements of U - V matrices and 'squared basis functions'. These expressions generalize the well known formulas for the KdV equation case and establish links between different forms of the Whitham averaging procedure.

Duffin-Kemmer-Petiau and Klein-Cordon-Fock equations for electromagnetic, Yang-Mills and external gravitational field interactions: proof of equivalence

Starting from the Generating functional for the Green Function (GF), constructed from the Lagrangian action in the Duffin-Kemmer-Petiau (DKP) theory (L-approach) we strictly prove that the physical matrix elements of the S-matrix in DKP and Klein-Gordon-Fock (KGF) theories coincide in cases of interacting spin O particles with external and quantized Maxwell and Yang-Mills fields and in case of external gravitational field (without or with torsion), For the proof we use the reduction formulas of Lehmann, Symanzik and Zimmermann (LSZ). We prove that many photons and Yang-Mills particles GF coincide in both theories too. (C) 2000 Elsevier B.V. B.V. All rights reserved.

Semiclassical particle spectrum of double sine-Gordon model

We present new theoretical results on the spectrum of the quantum field theory of the double sine-Gordon model. This non-integrable model displays different varieties of kink excitations and bound states thereof. Their mass can be obtained by using a semiclassical expression of the matrix elements of the local fields. In certain regions of the coupling-constants space the semiclassical method provides a picture which is complementary to the one of the form factor perturbation theory, since the two techniques give information about the mass of different types of excitations. In other regions the two methods are comparable, since they describe the same kind of particles. Furthermore, the semiclassical picture is particularly suited to describe the phenomenon of false vacuum decay, and it also accounts in a natural way the presence of resonance states and the occurrence of a phase transition. (C) 2004 Elsevier B.V. All rights reserved.

On equivalence of Duffin-Kemmer-Petiau and Klein-Gordon equations

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