Multiple scattering mass operator method for molecular orbital calculations

An exchange-correlation potential model to be used in connection with the multiple scattering method is presented. Retaining the main advantages of the multiple scattering method with the Xα potential, particularly its low computational requirements, this new formalism does not require any adjustable parameter. Test calculations on the NiF₆^4? system are reported and compared with experimental and ab initio results.     

Rainfalls during great Forbush decreases

Summary The changes of rainfall values during great Forbush decreases recorded by the low-latitudinal neutron monitor of Huancayo (47 events from 1956 through 1992) were examined. The data on precipitations were taken from the State of S?o Paulo and from the Amazonian region, Brazil. As a rule, the data from more than 50 meteorological stations were used for each events. The main result is the following: during strong decreases of cosmic-ray flux in the atmosphere (great Forbush decreases) the precipitation value is decreased. The effect of rainfall changes is seen more distinctly if wet seasons are considered.     

Isolation and structural determination of xerophytolic acid A, a 3-geranyl-4-hydroxybenzoate derivative from Xerophyta plicata

A novel compound of a rare class of secondary metabolites, 3-geranyl-4-hydroxybenzoic acid derivative, methyl xerophytolate A (2), was isolated from the crude extract of Xerophyta plicata (Velloziaceae) collected in Rio de Janeiro, Brazil. The structure of 2 was elucidated using spectroscopic methods.     

On the difficulties of predicting the adsorption of volatile organic compounds at low pressures in microporous solid: the example of ethyl benzene

Adsorption isotherms of toluene and ethyl benzene, at 25 degrees C and 40 degrees C, were determined in two microporous activated carbons and one zeolite. Significant differences were found in the adsorption behavior, at low pressures, between the two vapors on the same adsorbent material. The quantities of adsorbed ethyl benzene at 25 degrees C, in the low-pressure region, were lower than what was observed at 40 degrees C in all the studied adsorbents, contrary to what was found for toluene. This fact was not related to kinetic effects at the two temperatures nor to vapor swelling of the adsorbents structure. Also, there was no molecular sieving since at high pressures the toluene and ethyl benzene occupied the same adsorption space. The differences found in the ethyl benzene adsorption at the two temperatures pose difficulties in the analysis of the adsorption data and, therefore, in the prediction of results. This is discussed in the analysis of the results with the application of the Dubinin-Astakhov equation and in the estimation of the isosteric heats of adsorption. The adsorption potentials of two possible ethyl benzene conformations were estimated for the adsorption in the pores of activated carbon from the Horvath and Kawazoe model, and the values compared with those found experimentally. The results were interpreted in terms of the ethyl benzene conformation effects when the molecule is confined in pores that are about the same size of one of the conformations.     

Determination of anatoxin-a in environmental water samples by solid-phase microextraction and gas chromatography-mass spectrometry

In the present work, a method was developed and optimized aiming at the determination of anatoxin-a in environmental water samples. The method is based on the direct derivatization of the analyte by adding hexylchloroformate in the alkalinized sample (pH = 9.0). The derivatized anatoxin-a was extracted by a solid-phase microextraction (SPME) procedure, submersing a PDMS fiber in an amber vial for 20 min under magnetic stirring. GC-MS was used to identify and quantify the analyte in the SIM mode. Norcocaine was used as internal standard. The following ions were chosen for SIM analyses (quantification ions in italics): anatoxin-a: 191, 164, 293 and norcocaine: 195, 136, 168. The calibration curve showed linearity in the range of 2.5-200 ng/mL and the LOD was 2 ng/mL. This method of SPME and GC-MS analysis can be readily utilized to monitor anatoxin-a for water quality control.     

Mechanism for the elimination of aromatic molecules from polyenes in tandem mass spectrometry

We report here a general mechanism for the elimination of aromatic molecules from polyene containing natural products of several compound classes in tandem mass spectrometry.     

On weaker notions of nonlinear embeddings between Banach spaces

In this paper, we study nonlinear embeddings between Banach spaces. More specifically, the goal of this paper is to study weaker versions of coarse and uniform embeddability, and to provide suggestive evidences that those weaker embeddings may be stronger than one would think. We do such by proving that many known results regarding coarse and uniform embeddability remain valid for those weaker notions of embeddability.     

A projection algorithm on the set of polynomials with two bounds

Numerical Algorithms - The motivation of this work stems from the numerical approximation of bounded functions by polynomials satisfying the same bounds. The present contribution makes use of the...     

A new class of superregular matrices and MDP convolutional codes

This paper deals with the problem of constructing superregular matrices that lead to MDP convolutional codes. These matrices are a type of lower block triangular Toeplitz matrices with the property that all the square submatrices that can possibly be nonsingular due to the lower block triangular structure are nonsingular. We present a new class of matrices that are superregular over a sufficiently large finite field F$\mathbb{F}$. Such construction works for any given choice of characteristic of the field F$\mathbb{F}$ and code parameters (n,k,δ)$(n,k,\delta )$ such that (n−k)|δ$(n-k)|\delta$. We also discuss the size of F$\mathbb{F}$ needed so that the proposed matrices are superregular.     

Train tracks with C 1+ self-renormalizable structures

We prove a one-to-one correspondence between C ¹⁺  conjugacy classes of diffeomorphisms with hyperbolic sets contained in surfaces and stable and unstable pairs of one-dimensional C ¹⁺  self-renormalizable structures.