Extended analysis of the Kr V spectrum

The spectrum of four-times-ionized krypton (Kr V) has been observed in the 230-4900 angstrom wavelength range, resulting in 91 new classified lines. We were able to identify 21 new energy levels belonging to the 4s(2)4p5d, 4s(2)4p5s, 4s(2)4p6s, 4s(2)4p5p and 4s4p(2)4d configurations. Relativistic Hartree-Fock calculations were used to predict energy levels and transitions. (c) 2010 Elsevier Ltd. All rights reserved.

Finite temperature correction to the Thomas-Fermi approximation for a Bose-Einstein condensate: comparison between theory and experiment

We observe experimentally a deviation of the radius of a Bose-Einstein condensate from the standard Thomas-Fermi prediction, after free expansion, as a function of temperature. A modified Hartree-Fock model is used to explain the observations, mainly based on the influence of the thermal cloud on the condensate cloud.

Exploring new molecular species on the (1)[H, Se, F] singlet potential energy surface: Energetics, structures, IR spectra, and heats of formation

Structural, energetic, and vibrational properties of new molecular species, HSeF and HFSe, the associated transition state, and dissociation fragments are investigated using a state-of-the-art theoretical approach, CCSD(T)/CBS. HSeF is a normal covalently bonded molecule 38.98 kcal mol (1) more stable than the complex HF-Se, which shows an unusual structure with a central fluorine atom and a bond angle of 101.8 degrees.A barrier (Delta G(#)) of 49.01 kcal mol (1) separates the two species. Vibrational frequencies are also quite distinct. Heats of formation are evaluated for the diatomic fragments and HSeF. Final Delta(f)H values depend on the experimental accuracy of those of Se(g) and H(2)Se. (c) 2009 Elsevier B.V. All rights reserved.

Removal of metal ions from aqueous solution by chelating polymeric hydrogel

Polysaccharide natural seed coat from the tree Magonia pubescens, in the form of hydrogel was used to remove metals in aqueous solution. Swelling tests indicate that seed coat presents hydrogel behavior, with maximum water absorption of 292 g water/g. Adsorption experiments performed using Na(+), Mg(2+), K(+), Ca(2+), Cr(3+), Fe(3+) and Zn(2+) demonstrated that the polysaccharide structure has a high capacity to extract these ions from the aqueous solution. Scanning electron microscopy revealed significant morphological changes of the material before and after water contact. Differential scanning calorimetry measurements indicate a signal shift of the water evaporation temperature in the material with adsorbed zinc. X-ray photoelectron spectroscopy analysis combined with theoretical studies by the density functional theory and on Hartree-Fock (HF) level evidence that the metallic ions were adsorbed through coordination with hydroxyl groups of polysaccharide. In the case of Zn(2+) the lowest HF energy was observed for the tetracoordination mode, where Zn(2+) is coordinated by two hydroxyl groups and two water molecules.

Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity

Julocrotine, N-(2,6-dioxo-l-phenethyl-piperidin-3-yl)-2-methyl-butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure of Julocrotine was solved by X-ray diffraction, and its geometrical parameters were compared with theoretical calculations at the B3LYP and HF level of theory. IR and NMR spectra also have been obtained and compared with theoretical calculations. IR absorptions calculated with the B3LYP level of theory employed together with the 6-311G+(d,p) basis set, are close to those observed experimentally. Theoretical NMR calculations show little deviation from experimental results. The results show that the theory is in accordance with the experimental data. (C) 2007 Wiley Periodicals, Inc.

Coulomb gauge quark model, vacuum condensates and high density quark matter

We consider here a Coulomb gauge quark model which includes an explicit construct for a nontrivial vacuum structure in QCD at finite density. Non-perturbative renormalization of ultraviolet diverges is performed by adding counterterms. The equation of state for u and d quark matter at zero temperature is calculated in the Hartree-Fock approximation.

Quark condensates and high density quark matter

We consider a Coulomb gauge quark model which includes an explicit construct for a nontrivial vacuum structure in QCD. The dynamics is described by a Hamiltonain that contains a linearly rising confining potential and longitudinal and transverse Coulomb-type interactions. The Coulomb potential gives rise to ultraviolate divergences which are non-perturbatively renormalized by adding appropriate counter terms to the Hamiltonian. The equation of state for u and d quark matter at zero temperature is derived in the Hartree-Fock approximation.

Removal of metal ions from aqueous solution by chelating polymeric hydrogel

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

Estudo ab-initio da a-alanina em meio aquoso

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

Propriedades eletrônicas, estruturais e constantes elásticas do ZnO

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

GHOST POLES IN THE NUCLEON PROPAGATOR - VERTEX CORRECTIONS AND FORM-FACTORS

Vertex corrections are taken into account in the Schwinger-Dyson equation for the nucleon propagator in a relativistic field theory of fermions and mesons. The usual Hartree-Fock approximation for the nucleon propagator is known to produce the appearance of complex (ghost) poles which violate basic theorems of quantum field theory. In a theory with vector mesons there are vertex corrections that produce a strongly damped vertex function in the ultraviolet. One set of such corrections is known as the Sudakov form factor in quantum electrodynamics. When the Sudakov form factor generated by massive neutral vector mesons is included in the Hartree-Fock approximation to the Schwinger-Dyson equation for the nucleon propagator, the ghost poles disappear and consistency with basic requirements of quantum field theory is recovered.

A model for the Schottky anomaly in metallic Nd2-yCeyCuO4

We present a simple model for the doped compound Nd2-yCevCuO4, in order to explain some recent experimental results on the latter. Within a Hartree-Fock context, we start from an impurity Anderson-like model and consider the magnetic splitting of the Nd-4f ground state Kramers doublet due to exchange interactions with the ordered Cu moments. Our results are in very good agreement with the experimental data, yielding a Schottky anomaly peak for the specific heat that reduces its amplitude, broadens and shifts to lower temperatures, upon Ce doping. For overdoped compounds at low temperatures, the specific heat behaves linearly and the magnetic susceptibility is constant. A smooth transition from this Fermi liquid-like behavior occurs as temperature is increased and, at high temperatures, the susceptibility exhibits a Curie-like behavior. Finally, we discuss some improvements our model is amenable to incorporate, (C) 1998 Elsevier B.V. B.V. All rights reserved.

SELF-CONSISTENT SOLUTION OF THE SCHWINGER-DYSON EQUATIONS FOR THE NUCLEON AND MESON PROPAGATORS

The Schwinger-Dyson equations for the nucleon and meson propagators are solved self-consistently in an approximation that goes beyond the Hartree-Fock approximation. The traditional approach consists in solving the nucleon Schwinger-Dyson equation with bare meson propagators and bare meson-nucleon vertices; the corrections to the meson propagators are calculated using the bare nucleon propagator and bare nucleon-meson vertices. It is known that such an approximation scheme produces the appearance of ghost poles in the propagators. In this paper the coupled system of Schwinger-Dyson equations for the nucleon and the meson propagators are solved self-consistently including vertex corrections. The interplay of self-consistency and vertex corrections on the ghosts problem is investigated. It is found that the self-consistency does not affect significantly the spectral properties of the propagators. In particular, it does not affect the appearance of the ghost poles in the propagators.

Ghost poles in the nucleon propagator in the linear sigma model approach and its role in pi N low-energy theorems

Complex mass poles, or ghost poles, are present in the Hartree-Fock solution of the Schwinger-Dyson equation for the nucleon propagator in renormalizable models with Yukawa-type meson-nucleon couplings, as shown many years ago by Brown, Puff and Wilets (BPW), These ghosts violate basic theorems of quantum field theory and their origin is related to the ultraviolet behavior of the model interactions, Recently, Krein et.al, proved that the ghosts disappear when vertex corrections are included in a self-consistent way, softening the interaction sufficiently in the ultraviolet region. In previous studies of pi N scattering using ''dressed'' nucleon propagator and bare vertices, did by Nutt and Wilets in the 70's (NW), it was found that if these poles are explicitly included, the value of the isospin-even amplitude A((+)) is satisfied within 20% at threshold. The absence of a theoretical explanation for the ghosts and the lack of chiral symmetry in these previous studies led us to re-investigate the subject using the approach of the linear sigma-model and study the interplay of low-energy theorems for pi N scattering and ghost poles. For bare interaction vertices we find that ghosts are present in this model as well and that the A((+)) value is badly described, As a first approach to remove these complex poles, we dress the vertices with phenomenological form factors and a reasonable agreement with experiment is achieved, In order to fix the two cutoff parameters, we use the A((+)) value for the chiral limit (m(pi) --> 0) and the experimental value of the isoscalar scattering length, Finally, we test our model by calculating the phase shifts for the S waves and we find a good agreement at threshold. (C) 1997 Elsevier B.V. B.V.

Theoretical studies on the stability of N-methylformamide in both liquid and gas phases

Ab initio (restricted Hartree-Fock and DFT) and molecular mechanics calculations at MM2 level were performed for N-methylformamide (NMF) molecule and for three dimers in order to investigate the relative stability of the cis and trans conformers. The ab initio calculations show that no intramolecular interaction is relevant for the stability of the conformers explored. The trans conformer is the most stable. The MM calculations revealed that a double H-bonded cyclic cis-cis dimer is the most stable among the studied dimers, followed by a 'linear' H-bonded trans-trans dimer. This 'linear' dimer, however, is prevalent in the liquid phase. (c) 2006 Elsevier B.V. All rights reserved.