Selective bond-breaking in formic acid by dissociative electron attachment.

We report the results of a joint experimental and theoretical study of dissociative electron attachment to formic acid (HCOOH) in the 6-9 eV region, where H- fragment ions are a dominant product. Breaking of the C-H and O-H bonds is distinguished experimentally by deuteration of either site. We show that in this region H- ions can be produced by formation of two or possibly three Feshbach resonance (doubly-excited anion) states, one of which leads to either C-H or O-H bond scission, while the other can only produce formyloxyl radicals by O-H bond scission. Comparison of experimental and theoretical angular distributions of the anion fragment allows the elucidation of state specific pathways to dissociation

Cross section and asymmetry parameter calculations for the C 1s photoionization of CH4, CF4, and CCl4

We have computed cross sections and asymmetry parameters for the C 1s photoionization of CX4 (X=H, F, Cl) using the Schwinger variational method with Pade corrections. We present a comparative study that shows the influence of the identity of the X atom on the computed cross sections. Predicted cross sections are in good agreement with available photoionization and photoabsorption experimental data. We conclude that the presence of heavy outer atoms produces resonance structures in the photoionization cross sections and in the asymmetry parameters. We find a single nonvalence resonant state in the photoionization of CF4 and multiple resonances in CCl4 that have significant d-orbital character in the vicinity of the Cl atoms.68

Electron scattering by methanol and ethanol: A joint theoretical-experimental investigation

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)We present a joint theoretical-experimental study on electron scattering by methanol (CH3OH) and ethanol (C2H5OH) in a wide energy range. Experimental differential, integral and momentum-transfer cross sections for elastic electron scattering by ethanol are reported in the 100-1000 eV energy range. The experimental angular distributions of the energy-selected electrons are measured and converted to absolute cross sections using the relative flow technique. Moreover, elastic, total, and total absorption cross sections for both alcohols are calculated in the 1-500 eV energy range. A complex optical potential is used to represent the dynamics of the electron-alcohol interaction, whereas the scattering equations are solved iteratively using the Pade's approximant technique. Our calculated data agree well with those obtained using the Schwinger multichannel method at energies up to 20 eV. Discrepancies at high energies indicate the importance of absorption effects, included in our calculations. In general, the comparison between our theoretical and experimental results, as well as with other experimental data available in the literature, also show good agreement. Nevertheless, the discrepancy between the theoretical and experimental total cross sections at low incident energies suggests that the experimental cross sections measured using the transmission technique for polar targets should be reviewed. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3695211]13611Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP

The Schwinger Variational Method

Variational methods have proven invaluable in theoretical physics and chemistry, both for bound state problems and for the study of collision phenomena. For collisional problems they can be grouped into two types: those based on the Schroedinger equation and those based on the Lippmann-Schwinger equation. The application of the Schwinger variational (SV) method to e-molecule collisions and photoionization has been reviewed previously. The present chapter discusses the implementation of the SV method as applied to e-molecule collisions

A test on Ellenberg indicator values in the Mediterranean evergreen woods (Quercetea ilicis)

The consistency and reliability of Ellenberg’s indicator values (Eiv) as ecological descriptors of the Mediterranean evergreen vegetation ascribed to the phytosociological class Quercetea ilicis have been checked on a set of 859 phytosociological relevés × 699 species. Diagnostic species were identified through a Twinspan analysis and their Eiv analyzed and related to the following independent variables: (1) annual mean temperatures, (2) annual rainfall. The results provided interesting insights to disentangle the current syntaxonomical framework at the alliance level demonstrating the usefulness of ecological indicator values to test the efficiency and predictivity of the phytosociological classification

Raman spectroscopy as a versatile tool for studying the properties of graphene.

Raman spectroscopy is an integral part of graphene research. It is used to determine the number and orientation of layers, the quality and types of edge, and the effects of perturbations, such as electric and magnetic fields, strain, doping, disorder and functional groups. This, in turn, provides insight into all sp(2)-bonded carbon allotropes, because graphene is their fundamental building block. Here we review the state of the art, future directions and open questions in Raman spectroscopy of graphene. We describe essential physical processes whose importance has only recently been recognized, such as the various types of resonance at play, and the role of quantum interference. We update all basic concepts and notations, and propose a terminology that is able to describe any result in literature. We finally highlight the potential of Raman spectroscopy for layered materials other than graphene

Roadmap on photonic, electronic and atomic collision physics: I. Light-matter interaction

We publish three Roadmaps on photonic, electronic and atomic collision physics in order to celebrate the 60th anniversary of the ICPEAC conference. In Roadmap I, we focus on the light-matter interaction. In this area, studies of ultrafast electronic and molecular dynamics have been rapidly growing, with the advent of new light sources such as attosecond lasers and x-ray free electron lasers. In parallel, experiments with established synchrotron radiation sources and femtosecond lasers using cutting-edge detection schemes are revealing new scientific insights that have never been exploited. Relevant theories are also being rapidly developed. Target samples for photon-impact experiments are expanding from atoms and small molecules to complex systems such as biomolecules, fullerene, clusters and solids. This Roadmap aims to look back along the road, explaining the development of these fields, and look forward, collecting contributions from twenty leading groups from the field

Effects of molecular rotation after ionization and prior to fragmentation on observed recoil-frame photoelectron angular distributions in the dissociative photoionization of nonlinear molecules

Experimental angle-resolved photoelectron-photoion coincidence experiments measure photoelectron angular distributions (PADs) in dissociative photoionization (DPI) in the reference frame provided by the momenta of the emitted heavy fragments. By extension of the nomenclature used with DPI of diatomic molecules, we refer to such a PAD as a recoil-frame PAD (RFPAD). When the dissociation is fast compared to molecular rotational and bending motions, the emission directions of the heavy fragments can be used to determine the orientation of the bonds that are broken in the DPI at the time of the ionization, which is known as the axial-recoil approximation (ARA). When the ARA is valid, the RFPADs correspond to molecular-frame photoelectron angular distributions (MFPADs) when the momenta of a sufficient number of the heavy fragments are determined. When only two fragments are formed, the experiment cannot measure the orientation of the fragments about the recoil axes so that the resulting measured PAD is an azimuthally averaged RFPAD (AA-RFPAD). In this study we consider how the breakdown of the ARA due to rotation will modify the observed RFPADs for DPI processes in nonlinear molecules for ionization by light of arbitrary polarization. This model is applied to the core C 1s DPI of CH4, with the results compared to experimental measurements and previous theoretical calculations done within the ARA. The published results indicate that there is a breakdown in the ARA for two-fragment events where the heavy-fragment kinetic energy release was less than 9 eV. Including the breakdown of the ARA due to rotation in our calculations gives very good agreement with the experimental AA-RFPAD, leading to an estimate of upper bounds on the predissociative lifetimes as a function of the kinetic energy release of the intermediate ion states formed in the DPI process