169 resultados para Gaussian functions


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Various Green functions of the Dirac equation with a magnetic-solenoid field (the superposition of the Aharonov-Bohm field and a collinear uniform magnetic field) are constructed and studied. The problem is considered in 2+1 and 3+1 dimensions for the natural extension of the Dirac operator (the extension obtained from the solenoid regularization). Representations of the Green functions as proper time integrals are derived. The nonrelativistic limit is considered. For the sake of completeness the Green functions of the Klein-Gordon particles are constructed as well. (C) 2004 American Institute of Physics.

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The purpose of the present study was to verify the memory exponents of power function for area in observers of different age and educational levels (elementary school, high school or undergraduate school), using the psychophysics method of magnitude estimation. For the age level I (17 to 30 years old) there was no difference among educational levels, although for the age level II (45 to 60 years old) the differences were significant. Tn the age level II, there was a tendency for greater variability of the responses for lower educational levels. The data obtained for the age level I did not show the same results, although a significant difference among the three educational levels was observed. We call conclude that the mnemonic processes present different results when we observe the answers from observers with different ages. This result leads us to suppose that the motivational factor related to the stimulus used can interact with the mnemonic processes.

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In a previous report we studied theoretically the piezoelectric effect in barium titanate (BaTiO3) [O. Treu Filho, J.C. Pinheiro, R.T. Kondo, J. Mol. Struct. (THEOCHEM), 671 (2004) 71]. In this article we applied the Hartree-Fock (HF) theory in the investigation of piezoelectricity in LaFeO3. Initially, the generator coordinate HF (GCHF) method was used to build 22s14p, 30s19p13d, and 32s24p17d Gaussian basis sets for O(3p), Fe(D-5), and La(D-2) atoms. Then those basis sets were contracted to [7s6p], [13s8p6d], and [18s13p7d], respectively. The quality of the contracted basis sets in polyatomic calculations was evaluated through calculations of total and orbital energies (HOMO and HOMO-1) of (FeO1+)-Fe-2 and (LaO1+)-La-1. Finally, the contracted basis sets were supplemented with polarization and diffuse functions and used to investigate the piezoelectricity in LaFeO3. The calculated properties were dipole moment, total energy, and atomic charges and the analysis of those properties showed that covalent bonds constitute the electronic structure of [LaFCO3](2) fragment. Therefore, it is reasonable to believe that LaFeO3 does not present piezoelectric properties. (C) 2006 Elsevier B.V. All rights reserved.

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Five minute-averaged values of sky clearness, direct and diffuse indices, were used to model the frequency distributions of these variables in terms of optical air mass. From more than four years of solar radiation observations it was found that variations in the frequency distributions of the three indices of optical air mass for Botucatu, Brazil, are similar to those in other places, as published in the literature. The proposed models were obtained by linear combination of normalized Beta probability functions, using the observed distributions derived from three years of data. The versatility of these functions allows modelling of all three irradiance indexes to similar levels of accuracy. A comparison with the observed distributions obtained from one year of observations indicate that the models are able to reproduce the observed frequency distributions of all three indices at the 95% confidence level.

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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.

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We prove the equivalence of many-gluon Green's functions in the Duffin-Kemmer-Petieu and Klein-Gordon-Fock statistical quantum field theories. The proof is based on the functional integral formulation for the statistical generating functional in a finite-temperature quantum field theory. As an illustration, we calculate one-loop polarization operators in both theories and show that their expressions indeed coincide.

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We show that all Green's functions of the Schwinger and axial models can be obtained one from the other. In particular, we show that the two models have the same chiral anomaly. Finally it is demonstrated that the Schwinger model can keep gauge invariance for an arbitrary mass, dispensing with an additional gauge group integration.

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Motivated by the recent solution of Karlin's conjecture, properties of functions in the Laguerre-Polya class are investigated. The main result of this paper establishes new moment inequalities fur a class of entire functions represented by Fourier transforms. The paper concludes with several conjectures and open problems involving the Laguerre-Polya class and the Riemann xi -function.

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Here we address the problem of bosonizing massive fermions without making expansions in the fermion masses in both massive QED(2) and QED(3) with N fermion flavors including also a Thirring coupling. We start from two-point correlators involving the U(1) fermionic current and the gauge field. From the tensor structure of those correlators we prove that the U(1) current must be identically conserved (topological) in the corresponding bosonized theory in both D=2 and D=3 dimensions. We find an effective generating functional in terms of bosonic fields which reproduces these two-point correlators and from that we obtain a map of the Lagrangian density (ψ) over bar (r)(ipartial derivative-m)psi(r) into a bosonic one in both dimensions. This map is nonlocal but it is independent of the electromagnetic and Thirring couplings, at least in the quadratic approximation for the fermionic determinant.

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The present paper quantifies and develops the kinetic aspects involved in the mechanism of interplay between electron and ions presented elsewhere(1) for KhFek[Fe(CN)(6)](l)center dot mH(2)O (Prussian Blue) host materials. Accordingly, there are three different electrochemical processes involved in the PB host materials: H3O+, K+, and H+ insertion/extraction mechanisms which here were fully kinetically studied by means of the use of combined electronic and mass transfer functions as a tool to separate all the processes. The use of combined electronic and mass transfer functions was very important to validate and confirm the proposed mechanism. This mechanism allows the electrochemical and chemical processes involved in the KhFek[Fe(CN)(6)](l)center dot mH(2)O host and Prussian Blue derivatives to be understood. In addition, a formalism was also developed to consider superficial oxygen reduction. From the analysis of the kinetic processes involved in the model, it was possible to demonstrate that the processes associated with K+ and H+ exchanges are reversible whereas the H3O+ insertion process was shown not to present a reversible pattern. This irreversible pattern is very peculiar and was shown to be related to the catalytic proton reduction reaction. Furthermore, from the model, it was possible to calculate the number density of available sites for each intercalation/deintercalation processes and infer that they are very similar for K+ and H+. Hence, the high prominence of the K+ exchange observed in the voltammetric responses has a kinetic origin and is not related to the amount of sites available for intercalation/deintercalation of the ions.

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Starting from general properties of a spin-2 field, we construct helicity wave functions in the framework of the Weyl-van der Waerden spinor formalism. We discuss here the cases of massless and massive spin-2 particles.

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Selective chemical sympathectomy of the internal genital organs of prepubertal to mature male Wistar rats was performed by chronic treatment with low doses of guanethidine. Sympathetic denervation caused an increase in intratesticular progesterone levels in prepubertal and early pubertal rats in addition to a decrease in androstenedione and testosterone levels in prepubertal animals, thus indicating a decrease in the conversion of progesterone into androgen, probably by blocking the steroidogenic enzymatic pathway at the 17 alpha-hydroxylase/17,20 desmolase level. A lower degree of testicular maturation, probably related to reduced androgen activity, was observed in prepubertal and early pubertal sympathectomized rats. Concentration of spermatozoa, on the other hand, was increased in the enlarged cauda epididymidis of late pubertal and mature denervated animals. This result is discussed in terms of the impairment of epididymal mechanisms of seminal emission, fluid resorption and spermatozoal disposal.

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Gaussian basis sets (24s14p, 30s19p14d, and 33s21p14d for O (P-3), Ti (S-5), and Ba (S-1) atoms, respectively), are designed with the strategy of the Generator Coordinate Hartree-Fock method. The basis sets are then contracted to [6s4p], [10s5p4d], and [16s9p5d] to O, Ti, and Ba atoms, respectively, and used in calculations of total and orbital energies of (TiO+2)-Ti-1 and (BaO)-Ba-1 fragments for quality evaluation in molecular studies. For O atom, the [6s4p] basis set is enriched with d polarization function and used along with the [10s5p4d] and [16s9p5d] basis sets for the theoretical study of the piezoelectric effect of perovskite (BaTiO3). The results of this work evidence that the piezoelectric properties in BaTiO3 can be caused by electrostatic interactions. (C) 2003 Elsevier B.V. All rights reserved.