Electron collisions with the CH(2)O-H(2)O complex

We report cross sections for elastic collisions of low-energy electrons with the CH(2)O-H(2)O complex. We employed the Schwinger multichannel method with pseudopotentials in the static-exchange and in the static-exchange-polarization approximations for energies from 0.1 to 20 eV. We considered four different hydrogen-bonded structures for the complex that were generated by classical Monte Carlo simulations. Our aim is to investigate the effect of the water molecule on the pi* shape resonance of formaldehyde. Previous studies reported a pi* shape resonance for CH(2)O at around 1 eV. The resonance positions of the complexes appear at lower energies in all cases due to the mutual polarization between the two molecules. This indicates that the presence of water may favor dissociation by electron impact and may lead to an important effect on strand breaking in wet DNA by electron impact.

Solution of the time dependent Dirac-Fock-Slater equation for many-electron collisions systems using a time window method

We present a new scheme to solve the time dependent Dirac-Fock-Slater equation (TDDFS) for heavy many electron ion-atom collision systems. Up to now time independent self consistent molecular orbitals have been used to expand the time dependent wavefunction and rather complicated potential coupling matrix elements have been neglected. Our idea is to minimize the potential coupling by using the time dependent electronic density to generate molecular basis functions. We present the first results for 16 MeV S{^16+} on Ar.

Low-energy electron collisions with glycine

We report cross sections for elastic electron scattering by gas phase glycine (neutral form), obtained with the Schwinger multichannel method. The present results are the first obtained with a new implementation that combines parallelization with OpenMP directives and pseudopotentials. The position of the well known pi* shape resonance ranged from 2.3 eV to 2.8 eV depending on the polarization model and conformer. For the most stable isomer, the present result (2.4 eV) is in fair agreement with electron transmission spectroscopy assignments (1.93 +/- 0.05 eV) and available calculations. Our results also point out a shape resonance around 9.5 eV in the A' symmetry that would be weakly coupled to vibrations of the hydroxyl group. Since electron attachment to a broad and lower lying sigma* orbital located on the OH bond has been suggested the underlying mechanism leading to dissociative electron attachment at low energies, we sought for a shape resonance around similar to 4 eV. Though we obtained cross sections with the target molecule at the equilibrium geometry and with stretched OH bond lengths, least-squares fits to the calculated eigenphase sums did not point out signatures of this anion state (though, in principle, it could be hidden in the large background). The low energy (similar to 1 eV) integral cross section strongly scales as the bond length is stretched, and this could indicate a virtual state pole, since dipole supported bound states are not expected at the geometries addressed here. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3687345]

Electron collisions with the HCOOH...(H2O)n (n=1, 2 and 3) complexes in liquid phase: the influence on the π* shape resonance of formic acid

In this conference we report cross sections for elastic collisions of low-energy electrons with the HCOOH…(H2O)n complexes, with n = 1, 2 and 3. The scattering cross sections were computed with the Schwinger multichannel method [K. Takatsuka and V. McKoy, Phys. Rev. A 24 , 2473 (1981); Phys. Rev. A 30 , 1734 (1984)] with pseudopotentials [M. H. F. Bettega, L. G. Ferreira, and M. A. P. Lima, Phys. Rev. A 47, 1111 (1993)] in the static-exchange and static-exchange plus polarization approximations, for energies from 0.5 eV to 6 eV. We considered some diÆerent hydrogen-bonded structures for the complexes that were generated with classical Monte Carlo simulations [K. Coutinho and S. Canuto, J. Chem. Phys. 113, 9132, (2000)]. The aim of this work is to investigate the effect of the surrounding water molecules on the π* shape resonance of the solute. Previous theoretical and experimental studies carried out in the gas phase reported a π* state for HCOOH at around 1.9 eV. For the n = 1 case and for all complexes, the stabilization of the resonance was observed (it appears at lower energy compared to the value obtained in the gas phase), as reported previously for the CH2O…H2O complexes [T. C. Freitas, M. A. P. Lima, S. Canuto, and M. H. F. Bettega, Phys. Rev. A 80, 062710 (2009)]. This result indicates that the presence of the solvent may affect the processes related to the π* state, such as the molecular dissociation by electron impact. For the n = 2 case we have observed both stabilization and destabilization of the π* resonance, that is associated with the hydrogen bond donor or acceptor role of the water molecules in the complexes. For the n = 3 case, preliminary static-exchange results show the stabilization of the π* state. We propose an explanation of the stabilization/destabilization of the π* state in terms of the polarization of the solute due to the surrounding water molecules and the net charge in the solute.

The electron-furfural scattering dynamics for 63 energetically open electronic states

We report on integral-, momentum transfer-and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C5H4O2). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (N-open) at either the static-exchange (N-open ch-SE) or the static-exchange-plus-polarisation (N-open ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections. (C) 2016 AIP Publishing LLC.

Modification des propriétés optiques de nanofils à base de GaN par plasma N2/O2

Une sonde électrostatique de Langmuir cylindrique a été utilisée pour caractériser une post-décharge d’un plasma d’ondes de surface de N2-O2 par la mesure de la densité des ions et électrons ainsi que la température des électrons dérivée de la fonction de distribution en énergie des électrons (EEDF). Une densité maximale des électrons au centre de la early afterglow de l’ordre de 1013 m-3 a été déterminée, alors que celle-ci a chuté à 1011 m-3 au début de la late afterglow. Tout au long du profil de la post-décharge, une densité des ions supérieure à celle des électrons indique la présence d’un milieu non macroscopiquement neutre. La post-décharge est caractérisée par une EEDF quasi maxwellienne avec une température des électrons de 0.5±0.1 eV, alors qu’elle grimpe à 1.1 ±0.2 eV dans la early afterglow due à la contribution des collisions vibrationnelles-électroniques (V-E) particulièrement importantes. L’ajout d’O2 dans la décharge principale entraîne un rehaussement des espèces chargées et de la température des électrons suivi d’une chute avec l’augmentation de la concentration d’O2. Le changement de la composition électrique de la post-décharge par la création de NO+ au détriment des ions N2+ est à l’origine du phénomène. Le recours à cette post-décharge de N2 pour la modification des propriétés d’émission optique de nanofils purs de GaN et avec des inclusions d’InGaN a été étudié par photoluminescence (PL). Bien que l’émission provenant des nanofils de GaN et de la matrice de GaN recouvrant les inclusions diminue suite à la création de sites de recombinaison non radiatifs, celle provenant des inclusions d’InGaN augmente fortement. Des mesures de PL par excitation indiquent que cet effet n’est pas attribuable à un changement de l’absorption de la surface de GaN. Ceci suggère un recuit dynamique induit par la désexcitation des métastables de N2 suite à leur collision à la surface des nanofils et la possibilité de passiver les défauts de surface tels que des lacunes d’azote par l’action d’atomes de N2 réactifs provenant de la post-décharge. L’incorporation d’O2 induit les mêmes effets en plus d’un décalage vers le rouge de la bande d’émission des inclusions, suggérant l’action des espèces d’O2 au sein même des nanostructures.

Shape resonance spectrum of cytosine-guanine pairs.

Single and double strand breaks in DNA can be caused by low-energy electrons, the most abundant secondary products of the interaction of ionizing radiation to the biological matter. Attachment of these electrons to biomolecules lead to the formation of transient negative ions (TNIs) [1], often referred to as resonances, a process that may lead to significant vibrational excitation and dissociation. In the present study, we employ the parallel version [2] of the Schwinger Multichannel Method implemented with pseudopotentials [3] to obtain the shape resonance spectrum of cytosine-guanine (CG) pairs, with special attention to π* transient anion states. Recent experimental studies pointed out a quasi-continuum vibrational excitation spectrum for electron collisions against formic acid dimers [4], suggesting that electron attachment into π* valence orbitals could induce proton transfer in these dimers. In addition, our previous studies on the shape resonance spectra of the hydrogen-bonded complexes comprising formic acid and formamide units indicated interesting electron delocalization (localization) effects arising from the presence (absence) of inversion symmetry centers in the complexes [5]. In the present work, we extend the studies on hydrogen-bonded complexes to the CG pair, where localization of ¼¤ anions would be expected, based on the previous results. References [1]. B. Boudaïffa, P. Cloutier, D. Hunting, M. A. Huels, L. Sanche, Science 287, 1658 (2000). [2]. J. S. dos Santos, R. F. da Costa , M. T. do N. Varella, J. Chem. Phys. 136, 084307 (2012). [3]. M. H. F. Bettega, L. G. Ferreira, M. A. P. Lima, Phys. Rev. A 47, 1111 (1993). [4]. M. Allan, Phys. Rev. Lett. 98, 123201 (2007). [5]. T. C. Freitas, S. dA. Sanchez, M. T. do N. Varella, M. H. F. Bettega, Phys. Rev. A 84, 062714 (2011).

Hohlraum Target for Overcoming Refractive Losses in Plasma X-ray Lasers

Refractive losses in laser-produced plasmas used as gain media are caused by electron density gradients, and limit the energy transport range. The pump pulse is thus deflected from the high-gain region and the short wavelength laser signal also steers away, causing loss of collimation. A Hohlraum used as a target makes the plasma homogeneous and can mitigate refractive losses by means of wave-guiding. A computational study combining a hydrodynamics code and an atomic physics code is presented, which includes a ray-tracing modeling based on the eikonal theory of the trajectory equation. This study presents gain calculations based on population inversion produced by free-electron collisions exciting bound electrons into metastable levels in the 3d94d1(J = 0) → 3d94p1(J = 1) transition of Ni-like Sn. Further, the Hohlraum suggests a dramatic enhancement of the conversion efficiency of collisionally excited x-ray lasing for Ni-like Sn.

Exclusive vector meson production in electron-ion collisions

We calculate the nuclear cross section for coherent and incoherent vector meson production within the QCD color dipole picture, including saturation effects. Theoretical estimates for scattering on both light and heavy nuclei are given over a wide range of energy.

Measurement of Bottom Versus Charm as a Function of Transverse Momentum with Electron-Hadron Correlations in p plus p Collisions at s=200 GeV

The momentum distribution of electrons from semileptonic decays of charm and bottom quarks for midrapidity |y|< 0.35 in p+p collisions at s=200 GeV is measured by the PHENIX experiment at the Relativistic Heavy Ion Collider over the transverse momentum range 2 < p(T)< 7 GeV/c. The ratio of the yield of electrons from bottom to that from charm is presented. The ratio is determined using partial D/D -> e(+/-)K(-/+)X (K unidentified) reconstruction. It is found that the yield of electrons from bottom becomes significant above 4 GeV/c in p(T). A fixed-order-plus-next-to-leading-log perturbative quantum chromodynamics calculation agrees with the data within the theoretical and experimental uncertainties. The extracted total bottom production cross section at this energy is sigma(bb)=3.2(-1.1)(+1.2)(stat)(-1.3)(+1.4)(syst)mu b.

High p(T) nonphotonic electron production in p plus p collisions at root s=200 GeV

We present the measurement of nonphotonic electron production at high transverse momentum (p(T) > 2.5 GeV/c) in p + p collisions at root s = 200 GeV using data recorded during 2005 and 2008 by the STAR experiment at the Relativistic Heavy Ion Collider (RHIC). The measured cross sections from the two runs are consistent with each other despite a large difference in photonic background levels due to different detector configurations. We compare the measured nonphotonic electron cross sections with previously published RHIC data and perturbative quantum chromodynamics calculations. Using the relative contributions of B and D mesons to nonphotonic electrons, we determine the integrated cross sections of electrons (e++e-2/2) at 3 GeV/c < p(T) < 10 GeV/c from bottom and charm meson decays to be [(d sigma((B -> e)+(B -> D -> e))/(dy(e))](ye=0) 4.0 +/- 0.5(stat) +/- 1.1(syst) nb and [(d sigma(D -> e))/(dy(e))](ye=0) = 6.2 +/- 0.7(stat) +/- 1.5(syst) nb, respectively.

Measurement of the Bottom Quark Contribution to Nonphotonic Electron Production in p plus p Collisions at root s=200 GeV

The contribution of B meson decays to nonphotonic electrons, which are mainly produced by the semileptonic decays of heavy-flavor mesons, in p + p collisions at root s = 200 GeV has been measured using azimuthal correlations between nonphotonic electrons and hadrons. The extracted B decay contribution is approximately 50% at a transverse momentum of p(T) >= 5 GeV/c. These measurements constrain the nuclear modification factor for electrons from B and D meson decays. The result indicates that B meson production in heavy ion collisions is also suppressed at high p(T).

The role of halouracils in radiotherapy studied by electron transfer in atom-molecule collisions experiments

Dissertação para obtenção do Grau de Doutor em Engenharia Física

Measurement of the forward-backward asymmetry of electron and muon pair-production in pp collisions at s√ = 7 TeV with the ATLAS detector

This paper presents measurements from the ATLAS experiment of the forward-backward asymmetry in the reaction pp→Z/γ∗→l+l−, with l being electrons or muons, and the extraction of the effective weak mixing angle. The results are based on the full set of data collected in 2011 in pp collisions at the LHC at s√ = 7 TeV, corresponding to an integrated luminosity of 4.8 fb−1. The measured asymmetry values are found to be in agreement with the corresponding Standard Model predictions. The combination of the muon and electron channels yields a value of the effective weak mixing angle of 0.2308±0.0005(stat.)±0.0006(syst.)±0.0009(PDF), where the first uncertainty corresponds to data statistics, the second to systematic effects and the third to knowledge of the parton density functions. This result agrees with the current world average from the Particle Data Group fit.