Gas collisions and pressure quenching of the photoluminescence of silicon nanopowder grown by plasma-enhanced chemical vapor deposition

The quenching of the photoluminescence of Si nanopowder grown by plasma-enhanced chemical vapor deposition due to pressure was measured for various gases ( H2, O2, N2, He, Ne, Ar, and Kr) and at different temperatures. The characteristic pressure, P0, of the general dependence I(P)=I0exp(-P/P0) is gas and temperature dependent. However, when the number of gas collisions is taken as the variable instead of pressure, then the quenching is the same within a gas family (mono- or diatomic) and it is temperature independent. So it is concluded that the effect depends on the number of gas collisions irrespective of the nature of the gas or its temperature

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

The contributions of the correlated and uncorrelated components of the electron-pair density to atomic and molecular intracule I(r) and extracule E(R) densities and its Laplacian functions ∇2I(r) and ∇2E(R) are analyzed at the Hartree-Fock (HF) and configuration interaction (CI) levels of theory. The topologies of the uncorrelated components of these functions can be rationalized in terms of the corresponding one-electron densities. In contrast, by analyzing the correlated components of I(r) and E(R), namely, IC(r) and EC(R), the effect of electron Fermi and Coulomb correlation can be assessed at the HF and CI levels of theory. Moreover, the contribution of Coulomb correlation can be isolated by means of difference maps between IC(r) and EC(R) distributions calculated at the two levels of theory. As application examples, the He, Ne, and Ar atomic series, the C2-2, N2, O2+2 molecular series, and the C2H4 molecule have been investigated. For these atoms and molecules, it is found that Fermi correlation accounts for the main characteristics of IC(r) and EC(R), with Coulomb correlation increasing slightly the locality of these functions at the CI level of theory. Furthermore, IC(r), EC(R), and the associated Laplacian functions, reveal the short-ranged nature and high isotropy of Fermi and Coulomb correlation in atoms and molecules

Selected configuration interaction with truncation energy error and application to the Ne atom

Selected configuration interaction (SCI) for atomic and molecular electronic structure calculations is reformulated in a general framework encompassing all CI methods. The linked cluster expansion is used as an intermediate device to approximate CI coefficients BK of disconnected configurations (those that can be expressed as products of combinations of singly and doubly excited ones) in terms of CI coefficients of lower-excited configurations where each K is a linear combination of configuration-state-functions (CSFs) over all degenerate elements of K. Disconnected configurations up to sextuply excited ones are selected by Brown's energy formula, ΔEK=(E-HKK)BK2/(1-BK2), with BK determined from coefficients of singly and doubly excited configurations. The truncation energy error from disconnected configurations, Δdis, is approximated by the sum of ΔEKS of all discarded Ks. The remaining (connected) configurations are selected by thresholds based on natural orbital concepts. Given a model CI space M, a usual upper bound ES is computed by CI in a selected space S, and EM=E S+ΔEdis+δE, where δE is a residual error which can be calculated by well-defined sensitivity analyses. An SCI calculation on Ne ground state featuring 1077 orbitals is presented. Convergence to within near spectroscopic accuracy (0.5 cm-1) is achieved in a model space M of 1.4× 109 CSFs (1.1 × 1012 determinants) containing up to quadruply excited CSFs. Accurate energy contributions of quintuples and sextuples in a model space of 6.5 × 1012 CSFs are obtained. The impact of SCI on various orbital methods is discussed. Since ΔEdis can readily be calculated for very large basis sets without the need of a CI calculation, it can be used to estimate the orbital basis incompleteness error. A method for precise and efficient evaluation of ES is taken up in a companion paper

Cronologia dels programes femenins a la ràdio catalana d’abans de la Guerra Civil

El propòsit d’aquest article és endreçar la cronologia dels programes femenins que les estacions de ràdio pioneres emetien a Catalunya abans de la Guerra Civil i conèixer-ne els trets diferenciadors que tenien. Tal com ja he posat de manifest en les conclusions de la meva tesi doctoral, i en alguns dels articles que se n’han derivat, els programes femenins que les emissores catalanes varen dur a terme abans de 1939 van ser els primers espais de la radiodifusió espanyola que varen tenir el que ara coneixem com a format. Aquesta manera d’entendre un programa de ràdio, que ja va tenir una locutora a finals dels anys vint, ha permès que ara investiguem, per ordenar-los cronològicament, aquests espais tan vells i tan preuats de la ràdio pionera, i que a més a més puguem revelar quines característiques comunes tenien tots aquests espais femenins, a partir de saber els detalls de tots els que varen coincidir, en el temps, a les ones de Barcelona

Avaluació dels recursos d'àrids disponibles en medis fluvials mitjançant tècniques geofisiques. Aplicació a la cubeta de Celrà (Riu Ter, Ne Catalunya)

The depth of the water table and the clay content are determinant factors for the exploitability of natural aggregates, such as the alluvial sands and gravels found on the fluvial domain of the Ter River. In this preliminary study, carried out in the Celri basin, we conclude that these variables can be determined by means of geophysical methods and recornmends the use of such methods in studies of regional character

Investigación geofísica de los paleovalles pleistocenos del NE de Cataluña: el ejemplo de la Riera de Tossa (Costa Brava meridional)

The geometry of Riera de Tossa (Costa Brava, Catalonia) Pleistocene paleovalley has been studied by two geophysical prospecting methods: vertical electric sounding (VES-DC) and seismic refraction. The results show the existence of a sudden slope change of the thalweg that permits to differentiate two sections where erosion processes operated in unequal intensity. Based on geological and geomorphological available data, it can be inferred that this slope rupture is caused by the litological control imposed by the alineation of resistant materials, which limited the headward erosion extend of the creek during the Upper Pleistocene