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At least 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Observation of orbiting resonances in He({sup 3}S{sub 1}) + NH{sub 3} Penning ionization

Resonances are among the clearest quantum mechanical signatures of scattering processes. Previously, shape resonances and Feshbach resonances have been observed in inelastic and reactive collisions involving atoms or diatomic molecules. Structure in the integral cross section has been observed in a handful of elastic collisions involving polyatomic molecules. The present paper presents the observation of shape resonances in the reactive scattering of a polyatomic molecule, NH{sub 3}. A merged-beam study of the gas phase He({sup 3}S{sub 1}) + NH{sub 3} Penning ionization reaction dynamics is described in the collision energy range 3.3 μeV < E{sub coll} < 10 meV. In this energy range, the reaction rate is governed by long-range attraction. Peaks in the integral cross section are observed at collision energies of 1.8 meV and 7.3 meV and are assigned to ℓ = 15,16 and ℓ = 20,21 partial wave resonances, respectively. The experimental results are well reproduced by theoretical calculations with the short-range reaction probability P{sub sr} = 0.035. No clear signature of the orbiting resonances is visible in the branching ratio between NH{sub 3}{sup +} and NH{sub 2}{sup +} formation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Ionizing particle detection based on phononic crystals

Most conventional radiation detectors are based on electronic or photon collections. In this work, we introduce a new and novel type of ionizing particle detector based on phonon collection. Helium ion radiation treats tumors with better precision. There are nine known isotopes of helium, but only helium-3 and helium-4 are stable. Helium-4 is formed in fusion reactor technology and in enormous quantities during Big Bang nucleo-synthesis. In this study, we introduce a technique for helium-4 ion detection (sensing) based on the innovative properties of the new composite materials known as phononic crystals (PnCs). PnCs can provide an easy and cheap technique for ion detection compared with conventional methods. PnC structures commonly consist of a periodic array of two or more materials with different elastic properties. The two materials are polymethyl-methacrylate and polyethylene polymers. The calculations showed that the energies lost to target phonons are maximized at 1 keV helium-4 ion energy. There is a correlation between the total phonon energies and the transmittance of PnC structures. The maximum transmission for phonons due to the passage of helium-4 ions was found in the case of making polyethylene as a first layer in the PnC structure. Therefore, the concept of ion detection based on PnC structure is achievable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Neutral resonant ionization in a H{sup −} plasma source: Potential of doubly excited **H{sup −}

Hydrogen plasmas are optically dense to Lyman-α radiation, maintaining *H(n = 2) neutral atoms that may undergo neutral resonant ionization to **H{sup −}. One state, **H{sup −}(2p{sup 2} {sup 3}P{sup e}), is thought bound at 9.7 meV with a several nanosecond lifetime while all others are unbound resonances. Collision dynamics of two *H(2s) shows that an ionic pair of (p, **H{sup −}) resolves at least three long-standing collision experiments. The doubly excited anion also has a path to the unexcited ion pair whose only physical distinction is that both (p, H{sup −}) have energy of 3.7 eV.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Low frequency azimuthal stability of the ionization region of the Hall thruster discharge. II. Global analysis

The linear stability of the Hall thruster discharge is analysed against axial-azimuthal perturbations in the low frequency range using a time-dependent 2D code of the discharge. This azimuthal stability analysis is spatially global, as opposed to the more common local stability analyses, already afforded previously (D. Escobar and E. Ahedo, Phys. Plasmas 21(4), 043505 (2014)). The study covers both axial and axial-azimuthal oscillations, known as breathing mode and spoke, respectively. The influence on the spoke instability of different operation parameters such as discharge voltage, mass flow, and thruster size is assessed by means of different parametric variations and compared against experimental results. Additionally, simplified models are used to unveil and characterize the mechanisms driving the spoke. The results indicate that the spoke is linked to azimuthal oscillations of the ionization process and to the Bohm condition in the transition to the anode sheath. Finally, results obtained from local and global stability analyses are compared in order to explain the discrepancies between both methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Ab initio approaches for the determination of heavy element energetics: Ionization energies of trivalent lanthanides (Ln = La-Eu)

An effective approach for the determination of lanthanide energetics, as demonstrated by application to the third ionization energy (in the gas phase) for the first half of the lanthanide series, has been developed. This approach uses a combination of highly correlated and fully relativistic ab initio methods to accurately describe the electronic structure of heavy elements. Both scalar and fully relativistic methods are used to achieve an approach that is both computationally feasible and accurate. The impact of basis set choice and the number of electrons included in the correlation space has also been examined.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

The transfer of atmospheric-pressure ionization waves via a metal wire

Our study has shown that the atmospheric-pressure He ionization waves (IWs) may be transferred from one dielectric tube (tube 1) to the other one (tube 2) via a floating metal wire. The propagation of IWs along the two tubes is not affected by the diameter of a floating metal wire, however, their propagation is strongly dependent on the length of a floating metal wire. The propagation of one IW along the tube 1 may result in the second IW propagating reversely inside the tube in vicinity of a floating metal wire, which keeps from their further propagation through the tube 1. After they merge together as one conduction channel inside the tube 1, the transferred plasma bullet starts to propagate along the tube 2. The propagation of transferred plasma bullets along the tube 2 is mainly determined by the capacitance and inductance effects, and their velocity and density can be controlled by the length of a floating metal wire.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Self-detection of x-ray Fresnel transmissivity using photoelectron-induced gas ionization

Electric response of an x-ray mirror enclosed in a gas flow ionization chamber was studied under the conditions of total external reflection for hard x-rays. It is shown that the electric response of the system as a function of the incidence angle is defined by x-ray Fresnel transmissivity and photon-electron attenuation properties of the mirror material. A simple interpretation of quantum yield of the system is presented. The approach could serve as a basis for non-invasive in situ diagnostics of hard x-ray optics, easy access to complementary x-ray transmissivity data in x-ray reflectivity experiments, and might also pave the way to advanced schemes for angle and energy resolving x-ray detectors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

An instrument combining an electrospray ionization source and a velocity-map imaging spectrometer for studying delayed electron emission of polyanions

An instrument combining an electrospray ionization source and a velocity-map imaging (VMI) spectrometer has been developed in order to study the delayed electron emission of molecular anions and especially of polyanions. It operates at a high repetition rate (kHz) in order to increase the acquisition speed. The VMI spectrometer has been upgraded for nanosecond time resolution by gating the voltages applied on the position-sensitive detector. Kinetic energy release distribution of thermionic emission (without any contribution from direct detachment) can be recorded for well-defined delays after the nanosecond laser excitation. The capability of the instrument is demonstrated by recording photodetachment spectra of the benchmark C{sub 60}{sup −} anion and C{sub 84}{sup 2−} dianion.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Integral elastic, electronic-state, ionization, and total cross sections for electron scattering with furfural

We report absolute experimental integral cross sections (ICSs) for electron impact excitation of bands of electronic-states in furfural, for incident electron energies in the range 20–250 eV. Wherever possible, those results are compared to corresponding excitation cross sections in the structurally similar species furan, as previously reported by da Costa et al. [Phys. Rev. A 85, 062706 (2012)] and Regeta and Allan [Phys. Rev. A 91, 012707 (2015)]. Generally, very good agreement is found. In addition, ICSs calculated with our independent atom model (IAM) with screening corrected additivity rule (SCAR) formalism, extended to account for interference (I) terms that arise due to the multi-centre nature of the scattering problem, are also reported. The sum of those ICSs gives the IAM-SCAR+I total cross section for electron–furfural scattering. Where possible, those calculated IAM-SCAR+I ICS results are compared against corresponding results from the present measurements with an acceptable level of accord being obtained. Similarly, but only for the band I and band II excited electronic states, we also present results from our Schwinger multichannel method with pseudopotentials calculations. Those results are found to be in good qualitative accord with the present experimental ICSs. Finally, with a view to assembling a complete cross section data base for furfural, some binary-encounter-Bethe-level total ionization cross sections for this collision system are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Experimental and theoretical double differential cross sections for electron impact ionization of methane

Experimental and theoretical double differential cross sections (DDCSs) for electron-induced ionization of methane (CH{sub 4}) are here reported for primary energies ranging from 50 eV to 350 eV and ejection angles between 25° and 130°. Experimental DDCSs are compared with theoretical predictions performed within the first Born approximation Coulomb wave. In this model, the initial molecular state is described by using single center wave functions, the incident (scattered) electron being described by a plane wave, while a Coulomb wave function is used for modeling the secondary ejected electron. A fairly good agreement may be observed between theory and experiment with nevertheless an expected systematic overestimation of the theory at low-ejection energies (<50 eV).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Natural ionization orbitals for interpreting electron detachment processes

A compact orbital representation of ionization processes is described utilizing the difference of calculated one-particle density matrices. Natural orbital analysis involving this difference density matrix simplifies interpretation of electronic detachment processes and allows differentiation between one-electron transitions and shake-up/shake-off transitions, in which one-electron processes are accompanied by excitation of a second electron into the virtual orbital space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Communication: Importance of rotationally inelastic processes in low-energy Penning ionization of CHF{sub 3}

Low energy reaction dynamics can strongly depend on the internal structure of the reactants. The role of rotationally inelastic processes in cold collisions involving polyatomic molecules has not been explored so far. Here we address this problem by performing a merged-beam study of the He({sup 3}S{sub 1})+CHF{sub 3} Penning ionization reaction in a range of collision energies E/k{sub B} = 0.5–120 K. The experimental cross sections are compared with total reaction cross sections calculated within the framework of quantum defect theory. We find that the broad range of collision energies combined with the relatively small rotational constants of CHF{sub 3} makes rotationally inelastic collisions a crucial player in the total reaction dynamics. Quantitative agreement between theory and experiment is only obtained if the energy-dependent probability for rotational excitation is included in the calculations, in stark contrast to previous experiments where classical scaling laws were able to describe the results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

What happens when spins meet for ionizing radiation dosimetry?

Electron spin resonance (ESR) and magnetic resonance imaging (MRI) can be used to measure radiation dose deposited in different milieu through its effects. Radiation can break chemical bonds and if they produce stable free radicals, ESR can measure their concentration through their spins and a dose can be inferred. Ionizing radiation can also promote polymerization and in this case proton relaxation times can be measured and an image weighed by T2 can be produced giving spatial information about dose. A review of the basics of these applications is presented concluding with an end-to-end test using a composite Gel-Alanine phantom to validate 3-dimensionally dose distribution delivered in a simulation of Volume Modulated Arch Therapy on the simultaneous treatment of multiple brain metastases. The results obtained with the gel and alanine dosimeters are consistent with the expected by the treatment planning system, showing the potential of this multidosimetric approach and validating dosimetrically the multiple brain metastases treatment using VMAT.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Predictable surface ablation of dielectrics with few-cycle laser pulse even beyond air ionization

We study surface ablation of dielectrics with single-shot few-cycle optical pulse (∼10 fs) in air, at intensities below and above the onset of air ionization. We perform 3D analysis and careful calibration of the fluence distribution at the laser focus, spanning from linear– to nonlinear– focusing regimes, enabling to thoroughly characterize the severe limitation of the fluence delivered onto the sample surface upon increase of incident pulse energy. Despite significant beam reshaping taking place at high fluence, we demonstrate that it is nevertheless possible to confidently predict the resulting crater profiles on fused silica surface, even in the regime of filamentation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction: Application to ionization potential

The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximations using the Dirac-Coulomb Hamiltonian. At the first attempt, the implemented method is employed to calculate ionization potential value of heavy atomic (Ag, Cs, Au, Fr, and Lr) and molecular (HgH and PbF) systems, where the effect of relativity does really matter to obtain highly accurate results. Not only the relativistic effect but also the effect of electron correlation is crucial in these heavy atomic and molecular systems. To justify the fact, we have taken two further approximations in the four-component relativistic equation-of-motion framework to quantify how the effect of electron correlation plays a role in the calculated values at different levels of theory. All these calculated results are compared with the available experimental data as well as with other theoretically calculated values to judge the extent of accuracy obtained in our calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Volume nanograting formation in laser-silica interaction as a result of the 1D plasma-resonance ionization instability

The initial stage of the small-scale ionization-induced instability developing inside the fused silica volume exposed to the femtosecond laser pulse is studied as a possible initial cause of the self-organized nanograting formation. We have calculated the spatial spectra of the instability with the electron-hole diffusion taken into account for the first time and have found that it results in the formation of some hybrid (diffusion-wave) 1D structure with the spatial period determined as the geometrical mean of the laser wavelength and characteristic diffusion length of the process considered. Near the threshold of the instability, this period occurs to be approximately equal to the laser half-wavelength in the silica, close to the one experimentally observed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Inception of electronic damage of matter by photon-driven post-ionization mechanisms

“Probe-before-destroy” methodology permitted diffraction and imaging measurements of intact specimens using ultrabright but highly destructive X-ray free-electron laser (XFEL) pulses. The methodology takes advantage of XFEL pulses ultrashort duration to outrun the destructive nature of the X-rays. Atomic movement, generally on the order of >50 fs, regulates the maximum pulse duration for intact specimen measurements. In this contribution, we report the electronic structure damage of a molecule with ultrashort X-ray pulses under preservation of the atoms' positions. A detailed investigation of the X-ray induced processes revealed that X-ray absorption events in the solvent produce a significant number of solvated electrons within attosecond and femtosecond timescales that are capable of coulombic interactions with the probed molecules. The presented findings show a strong influence on the experimental spectra coming from ionization of the probed atoms' surroundings leading to electronic structure modification much faster than direct absorption of photons. This work calls for consideration of this phenomenon in cases focused on samples embedded in, e.g., solutions or in matrices, which in fact concerns most of the experimental studies.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

The Fermi–Löwdin self-interaction correction for ionization energies of organic molecules

(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest occupied orbital (HO) eigenvalue, DFAs notoriously underestimate them compared to quasi-particle calculations. Here, the inaccuracy for the HO is attributed to SIE inherent in DFAs. We assessed the IE based on Perdew-Zunger self-interaction correction on 14 small to moderate-sized organic molecules relevant in organic electronics and polymer donor materials. Though self-interaction corrected DFAs were found to significantly improve the IE relative to the uncorrected DFAs, they overestimate. However, when the self-interaction correction is interiorly scaled using a function of the iso-orbital indicator zs , only the regions where SIE is significant get a correction. We discuss these approaches and show how these methods significantly improve the description of the HO eigenvalue for the organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗