Removal of metal ions from aqueous solution by chelating polymeric hydrogel

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

Estudo da série iso-eletrônica do átomo de hélio pelo método hiperesférico

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)

GCHF basis sets and their application in the electronic structure study of PrMnO3

The approach called generator coordinate Hartree-Fock (GCHF) method is used in the selection of Gaussian basis set [25s18p for O ((3)p), 31s21p14d for Mn (S-6), and 33s22p16d9f for Pr ((4)J)] for atoms. The role of the weight functions in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are contracted to (25s18p/9s5p), (31s21p14d/9s6p4d), and (33s22pl6d9f118sl2p5d3f) by segmented contraction scheme of Dunning and they are utilized in calculations of Restricted-Open-HF (ROHF) Total and Orbital energies of the (MnO+1)-Mn-3 and (PrO+1)-Pr-1 fragments, to evaluate their quality in molecular studies. The addition of one d polarization function in the contracted (9s5p) basis set for O(P-3) atom and their application with the contracted (9s6p4d), (18s21p5d3f) basis sets for Mn (S-6) and Pr-Pr ((4)j) atoms lead to the electronic structure study of PrMnO3. The dipole moment, the total energy, and total atomic charges properties were calculated and were carried out at ROHF level with the [PrMnO3](2) fragment. The calculated values show that PrMnO3 does not present piezoelectric properties. (C) 2004 Elsevier B.V. All rights reserved.

Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)

The Generator Coordinate Hartree-Fock (GCHF) method is applied to generate extended (20s14p), (30s19p13d), and (31s23p18d) Gaussian basis sets for the 0, Mn, and La atoms, respectively. The role of the weight functions (WFs) in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are then contracted to [5s3p] and [11s6p6d] for 0 and Mn atoms, respectively, and [17s11p7d] for La atom by a standard procedure. For quality evaluation of contracted basis sets in molecular calculations, we have accomplished calculations of total and orbital energies in the Hartree-Fock-Roothaan (HFR) method for (MnO1+)-Mn-5 and (LaO1+)-La-1 fragments. The results obtained with the contracted basis sets are compared with values obtained with the extended basis sets. The addition of one d polarization function in the contracted basis set for 0 atom and its utilization with the contracted basis sets for Mn and La atoms leads to the calculations of dipole moment and total atomic charges of perovskite (LaMnO3). The calculations were performed at the HFR level with the crystal [LaMnO3](2) fragment in space group C-2v the values of dipole moment, total energy, and total atomic charges showed that it is reasonable to believe that LaMnO3 presents behaviour of piezoelectric material. (C) 2003 Elsevier B.V. All rights reserved.

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.

Investigation of piezoelectricity in perovskite (LaFeO3): A theoretical study

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.

Theoretical analysis on TiO(2)(110)/V surface

Theoretical analysis based on the Hartree-Fock method were performed in order to study the stoichiometric TiO(2) (110) surface and the vanadium substituted system. The Pople with polarization 3-21G* basis set level was used. The TiO(2) (110) surface was modeled using a (TiO(2))(15) cluster model. In order to take into account the finite size of the cluster, we have studied two different models: the point charge and the hydrogen saturated methodologies. The charge values used in the point charge calculations were optimized. The density of states, orbital self-consistend field (SCF) energies, and Mulliken charge values were analyzed. The method and model's dependence on the analyzed results are discussed. The theoretical results are compared with available experimental data. (C) 2001 John Wiley & Sons, Inc.

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.

Design of Gaussian basis sets to the theoretical interpretation of IR-spectrum of hexaaquachromium (III) ion, tetraoxochromium (IV) ion, and tetraoxochromium (VI) ion

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.

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.

Basis sets applied to the theoretical study of the vibrational structure of hexaaquaaluminum(III) ion

Gaussian basis sets were developed with the Generator Coordinate Hartree-Fock (GCHF) method for the atoms from H (14s), O (23s16p), and Al (29sl9p) in the ground state. These basis sets were then contracted to 3s (12,1,1), 5s3p (18,2,1,1,1/14,1,1), and 7s5p (20,3,2,1,1,1,1/14,2,1,1,1) for H, O and Al atoms, respectively, by a standard procedure. The quality of contracted basis sets in molecular calculations was evaluated through studies of the total and orbital (epsilon(HOMO) and epsilon(HOMO-1)) energies at the HF level for the hexaaquaaluminum(III) ion, [AI(H(2)O)(6)](3+). For the O atom, the 5s3p was supplemented with d polarization function and it was used in combination with 3s, and 7s5p for H and Al atoms was used to the theoretical interpretation of the Infrared (IR) spectrum of hexaaquaaluminum(III) ion. The calculations of the IR-spectrum were also performed at the HF level and it showed that the basis sets obtained with the aid of GCHF method lead to the selection of useful contracted Gaussian basis sets for the theoretical study of vibrational property of ionic specie of our interest. (C) 2004 Elsevier B.V. All rights reserved.

Experimental and theoretical aspects of the stabilization of zirconia.

Using the Rietveld method, phases of ceria-doped zirconia, calcined at temperatures of 600 and 900 degrees C, were quantitatively analysed for different concentrations of ceria. The results show that the stabilization of zirconia depends on the dopant concentration and calcination temperature. Moreover, the theoretical calculation using the ab initio Hartree-Fock-Roothaan method indicates that the most stable phases for ceria-stabilized zirconia are cubic or tetragonal, in accordance with experimental results. (C) 1999 Kluwer Academic Publishers.