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.

Spectrum of carcinoembryonic antigen immunoreactivity from isolated ductal hyperplasias to atypical hyperplasias associated with infiltrating ductal breast cancer

Aims - To study the immunohistochemical expression of carcinoembryonic antigen (CEA) in ductal hyperplasia of the breast and to investigate its putative relation with atypia and co-existing infiltrating ductal carcinoma.Methods - Paraffin wax embedded tissue from 37 cases of isolated ductal hyperplasia (five with atypia and 32 without atypia) and 25 cases of ductal hyperplasia associated infiltrating ductal carcinoma (IDC) (seven with atypia and 18 without atypia) was stained with a monoclonal anti-CEA antibody using a standard avidin biotin immunoperoxidase method.Results - CEA immunoreactivity was observed in eight (12.8%) ductal hyperplasia cases. The percentage of CEA positivity in ductal hyperplasia cases with atypia (33.3%) was substantially higher than that observed in cases of ductal hyperplasia without atypia (8.0%). Six cases of ductal hyperplasia associated IDC reacted with CEA; in these six cases the neoplastic cells of the co-existing carcinoma were also CEA positive. The percentage of CEA immunoreactivity in ductal hyperplasia associated IDC was higher than that observed in isolated ductal hyperplasia (24.0 v 5.4%). The percentage of CEA immunoreactivity in atypical ductal hyperplasia associated IDC was similar to that observed in IDC alone (42.9 v 40.0%).Conclusions-The presence of CEA immunoreactivity has been confirmed in benign proliferative breast lesions. The prevalence of such immunoreactivity increases from 3.1% in isolated, nonatypical ductal hyperplasia to 42.9% in atypical ductal hyperplasia associated IDC. This finding and the similarity of the frequency of CEA positivity in atypical ductal hyperplasia associated IDC and in IDC alone suggests that there is a pathogenetic link between ductal hyperplasia and some types of breast cancer.

Stability for impulsive control systems

In this paper we extend the notion of the control Lyapounov pair of functions and derive a stability theory for impulsive control systems. The control system is a measure driven differential inclusion that is partly absolutely continuous and partly singular. Some examples illustrating the features of Lyapounov stability are provided.

Closed loop stability of measure-driven impulsive control systems

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A potential approach for the gluonium spectrum

A potential previously utilized in the quark sector is extended to the gluon one. The short-range gluon-gluon interaction potential using QCD is calculated. To simulate the confinement a confining potential and an effective mass for the gluon are introduced. © 1989 Società Italiana di Fisica.

Comorbidity of obsessive-compulsive disorder and personality disorders. A Brazilian controlled study

The aim of this study was to evaluate the presence of personality disorders (PDs) in 40 patients with obsessive-compulsive disorder (DSM-III-R criteria) from the Medical School of Botucatu (UNESP), Sao Paulo, Brazil. It is a case-control study. Patients were 24 women and 16 men, 16-68 years old, referred to our outpatient psychiatric service for treatment. Controls were 40 nonpsychiatric outpatients matched to the cases by sex, age and marital status. The instrument used was the Portuguese version of the Structured Interview for DSM-III-R Personality Disorders (SIDP-R). All interviews (n = 80) were made simultaneously by 2 raters, with independent scoring, so that the interrater reliability of the instrument could also be assessed (kappa statistics). The consensual axis II diagnoses in the OCD group were: avoidant (52.5%, κ = 0.80), dependent (40%, κ = 0.84), histrionic (20%, κ = 0.83), paranoid (20%, κ = 0.74), obsessive-compulsive (17.5%, κ = 0.86), narcissistic (7.5%, κ = 1.00), schizotypal (5%, κ = 0.65), passive-aggressive (5%, κ = 0.79) and self-defeating (5%, κ 0.55). At least one PD diagnosis was made in 70% of the patients, while only 6 controls had a PD diagnosis (p < 0.01). A great deal of diagnostic overlap was found in the OCD group (57.5% had two or more PDs), especially between avoidant and dependent PDs. The features of these two PDs may be secondary to the OCD. The study also suggests that there is not a close relationship between OCD and obsessive-compulsive personality disorder (OCPD). Patients with OCPD or even 3 or 4 O-C traits had significantly less insight into their obsessions and compulsions (p < 0.01).

Necessary conditions for optimal impulsive control problems

A Maximum Principle is derived for a class of optimal control problems arising in midcourse guidance, in which certain controls are represented by measures and, the state trajectories are functions of bounded variation. The optimality conditions improves on previous optimality conditions by allowing nonsmooth data, measurable time dependence, and a possibly time varying constraint set for the conventional controls.

Necessary conditions of optimality for vector-valued impulsive control problems

A vector-valued impulsive control problem is considered whose dynamics, defined by a differential inclusion, are such that the vector fields associated with the singular term do not satisfy the so-called Frobenius condition. A concept of robust solution based on a new reparametrization procedure is adopted in order to derive necessary conditions of optimality. These conditions are obtained by taking a limit of those for an appropriate sequence of auxiliary standard optimal control problems approximating the original one. An example to illustrate the nature of the new optimality conditions is provided. © 2000 Elsevier Science B.V. All rights reserved.

Chaotic oscillation in an attractive Bose-Einstein condensate under an impulsive force

The chaotic oscillation in an attractive Bose-Einstein condensate (BEC) under an impulsive force was discussed using mean-field Gross-Pitaevskii (GP) equation. It was found that sustained chaotic oscillation resulted in a BEC under the action of an impulsive force generated by suddenly changing the interatomic scattering length or the harmonic oscillator trapping potential. The analysis suggested that the final state interatomic attraction played an important role in the generation of the chaotic dynamics.

Soliton spectrum of integrable models with local symmetries

The soliton spectrum (massive and massless) of a family of integrable models with local U(1) and U(1) ⊗U(1) symmetries is studied. These models represent relevant integrable deformations of SL(2,ℝ) ⊗U(1) n-1-WZW and SL(2,ℝ) ⊗ SL(2,ℝ) ⊗U(1) n-2-WZW models. Their massless solitons appear as specific topological solutions of the U(1)(or U(1) ⊗ U(1)-) CFTs. The nonconformal analog of the GKO-coset formula is derived and used in the construction of the composite massive solitons of the ungauged integrable models. © SISSA/ISAS 2002.

Lyapounov stability for impulsive dynamical systems

This article addresses the problem of stability of impulsive control systems whose dynamics are given by measure driven differential inclusions. One important feature concerns the adopted solution which allows the consideration of systems whose singular dynamics do not satisfy the so-called Frobenius condition. After extending the conventional notion of control Lyapounov pair for impulsive systems, some stability conditions of the Lyapounov type are given. Some conclusions follow the outline of the proof of the main result.

Contracted GTF basis sets applied to the theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion

Contracted GTF basis sets designed with aid of the Generator Coordinate Hartree-Fock (GCHF) method for H(2S), O2-(1S), and Cr3+(4F) atomic species are applied to perform theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion. The 16s, 16s 10p, and 24s17p13d GTF basis sets were contracted to [4s] for H atom, [6s4p], and [9s6p3d] for O2- and Cr3+, respectively, by Dunning's scheme. For Cr3+, the [9s6p3d] basis set was enriched with f polarization function and used in combination com [4s] and [6s4p] in the study of our interest. The results obtained in this report show that the contracted GTF basis sets used are a useful alternative for the theoretical interpretation of Raman spectrum of hexaaquachromium(III) ion and that GCHF method is an effective alternative to selection of GTF basis sets for theoretical study of vibrational properties of poliatomic species. © 2003 Elsevier Science B.V. All rights reserved.

Invariance for Impulsive Control Systems

In this article, we provide invariance conditions for control systems whose dynamics are given by measure driven differential inclusions. The solution concept plays a critical role in the extension of the conventional conditions for the impulsive control context. A couple of examples illustrating the specific features of impulsive control systems are included.