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At least 235 records · Page 13

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NASA NTRS1993

Electronic and vibrational spectra of matrix isolated anthracene radical cations - Experimental and theoretical aspects

The IR vibrational and visible/UV electronic absorption spectra of the anthracene cation, An(+), were studied experimentally, in argon matrices at 12 K, as well as theoretically, using ab initio calculations for the vibrational modes and enhanced semiempirical methods with configuration interaction for the electronic spectra. It was found that both approaches predicted well the observed photoelectron spectrum. The theoretical IR intensities showed some remarkable differences between neutral and ionized species (for example, the CH in-plane bending modes and CC in-plane stretching vibrations were predicted to increase by several orders of magnitude upon ionization). Likewise, estimated experimental IR intensities showed a significant increase in the cation band intensities over the neutrals. The implication of these findings for the hypothesis that polycyclic aromatic hydrocarbon cations are responsible for the unidentified IR emission bands from interstellar space is discussed.

Szczepanski, Jan↗

NASA NTRS1987

Quantum synchrotron spectra from semirelativistic electrons in teragauss magnetic fields

Synchrotron spectra are calculated from quantum electrodynamic transition rates for thermal and power-law electron distributions. It is shown that quantum effects appear in thermal spectra when the photon energy is greater than the electron temperature, and in power-law spectra when the electron energy in units of the electron rest mass times the magnetic field strength in units of the critical field strength is of order unity. These spectra are compared with spectra calculated from the ultrarelativistic approximation for synchrotron emission. It is found that the approximation for the power-law spectra is good, and the approximation for thermal spectra produces the shape of the spectrum accurately but fails to give the correct normalization. Single photon pair creation masks the quantum effects for power-law distributions, so only modifications to thermal spectra are important for gamma-ray bursts.

Brainerd, J. J.↗

DOE OSTI2017

X-ray photoelectron spectroscopy of FeP phosphide

The structure of the outer and inner electron spectra of iron (2p, 3p, 3s, and 3d) and phosphorus (3s and 3p) atoms in FeP monophosphide is studied in detail by the X-ray photoelectron spectroscopy (XPS) method. On the basis of the analysis of the binding energy of electrons, as well as the parameters characterizing the structure of experimental spectra, a conclusion is made that Fe{sup 3+} (d{sup 5}) cations in FeP are stabilized in a state with intermediate value of the total spin (IS, S = 3/2). The range of values of intra-atomic parameters (10Dq, J{sub H}) is established in which the consideration of the high degree of covalence of Fe–P bonds may lead to the stabilization of (FeP{sub 6}){sup 15–} clusters in the IS state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Predissociation measurements of bond dissociation energies: VC, VN, and VS

The abrupt onset of predissociation in the congested electronic spectra of jet-cooled VC, VN, and VS has been observed using resonant two-photon ionization spectroscopy. It is argued that because of the high density of electronic states in these molecules, the predissociation threshold occurs at the thermochemical threshold for the production of separated atoms in their ground electronic states. As a result, the measured threshold represents the bond dissociation energy. Using this method, bond dissociation energies of D{sub 0}(V C) = 4.1086(25) eV, D{sub 0}(V N) = 4.9968(20) eV, and D{sub 0}(V S) = 4.5353(25) eV are obtained. From these values, enthalpies of formation are derived as Δ{sub f,0K}H°(V C(g)) = 827.0 ± 8 kJ mol{sup −1}, Δ{sub f,0K}H°(V N(g)) = 500.9 ± 8 kJ mol{sup −1}, and Δ{sub f,0K}H°(V S(g)) = 349.3 ± 8 kJ mol{sup −1}. Using a thermochemical cycle and the well-known ionization energies of V, VC, and VN, our results also provide D{sub 0}(V{sup +}–C) = 3.7242(25) eV and D{sub 0}(V{sup +}–N) = 4.6871(20) eV. These values are compared to previous measurements and to computational results. The precision of these bond dissociation energies makes them good candidates for testing computational chemistry methods, particularly those that employ density functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions

Over the past decade, energy-dependent ambient pressure X-ray photoelectron spectroscopy (XPS) has emerged as a powerful analytical probe of the ion spatial distributions at the vapor (vacuum)-aqueous electrolyte interface. These experiments are often paired with complementary molecular dynamics (MD) simulations in an attempt to provide a complete description of the liquid interface. There is, however, no systematic protocol that permits a straightforward comparison of the two sets of results. XPS is an integrated technique that averages signals from multiple layers in a solution even at the lowest photoelectron kinetic energies routinely employed, whereas MD simulations provide a microscopic layer-by-layer description of the solution composition near the interface. Here, we use the National Institute of Standards and Technology database for the Simulation of Electron Spectra for Surface Analysis (SESSA) to quantitatively interpret atom-density profiles from MD simulations for XPS signal intensities using sodium and potassium iodide solutions as examples. We show that electron inelastic mean free paths calculated from a semi-empirical formula depend strongly on solution composition, varying by up to 30% between pure water and concentrated NaI. The XPS signal thus arises from different information depths in different solutions for a fixed photoelectron kinetic energy. XPS signal intensities are calculated using SESSA as a function of photoelectron kinetic energy (probe depth) and compared with a widely employed ad hoc method. SESSA simulations illustrate the importance of accounting for elastic-scattering events at low photoelectron kinetic energies (<300 eV) where the ad hoc method systematically underestimates the preferential enhancement of anions over cations. Finally, some technical aspects of applying SESSA to liquid interfaces are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Study of the Properties of II–VI and III–V Semiconductor Quantum Dots

The specific features of the electron spectra of II–VI and III–V semiconductor quantum dots are studied experimentally and theoretically. Analysis of the samples makes it possible to estimate the positions of the first three levels in the electron spectrum of the quantum object. Good qualitative and quantitative agreement between the experimental results and theoretical estimates is attained. It is shown that the mechanism of the experimentally observed field-emission current through a quantum dot is satisfactorily described by Morgulis–Stratton theory in experimental conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Understanding flavin electronic structure and spectra

Abstract Flavins have emerged as central to electron bifurcation, signaling, and countless enzymatic reactions. In bifurcation, two electrons acquired as a pair are separated in coupled transfers wherein the energy of both is concentrated on one of the two. This enables organisms to drive demanding reactions based on abundant low‐grade chemical fuel. To enable incorporation of this and other flavin capabilities into designed materials and devices, it is essential to understand fundamental principles of flavin electronic structure that make flavins so reactive and tunable by interactions with protein. Emerging computational tools can now replicate spectra of flavins and are gaining capacity to explain reactivity at atomistic resolution, based on electronic structures. Such fundamental understanding can moreover be transferrable to other chemical systems. A variety of computational innovations have been critical in reproducing experimental properties of flavins including their electronic spectra, vibrational signatures, and nuclear magnetic resonance (NMR) chemical shifts. A computational toolbox for understanding flavin reactivity moreover must be able to treat all five oxidation and protonation states, in addition to excited states that participate in flavoprotein's light‐driven reactions. Therefore, we compare emerging hybrid strategies and their successes in replicating effects of hydrogen bonding, the surrounding dielectric, and local electrostatics. These contribute to the protein's ability to modulate flavin reactivity, so we conclude with a survey of methods for incorporating the effects of the protein residues explicitly, as well as local dynamics. Computation is poised to elucidate the factors that affect a bound flavin's ability to mediate stunningly diverse reactions, and make life possible. This article is categorized under: Structure and Mechanism > Computational Biochemistry and Biophysics Electronic Structure Theory > Combined QM/MM Methods Theoretical and Physical Chemistry > Spectroscopy

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2011

Analysis of 3d photoionization and subsequent Auger decay of atomic germanium

Experimental and theoretical study of the 3d photoionization and subsequent Auger decay of initially neutral atomic germanium is presented. The features of the high-resolution photoelectron and Auger electron spectra are interpreted with the aid of multiconfiguration calculations. The binding energies and relative cross sections of the 3d ionized fine-structure states of Ge are given. The complete M{sub 4,5}NN Auger electron spectrum to doubly ionized final states of the Ge ion is interpreted and discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2015

MULTITHERMAL REPRESENTATION OF THE KAPPA-DISTRIBUTION OF SOLAR FLARE ELECTRONS AND APPLICATION TO SIMULTANEOUS X-RAY AND EUV OBSERVATIONS

Acceleration of particles and plasma heating is one of the fundamental problems in solar flare physics. An accurate determination of the spectrum of flare-energized electrons over a broad energy range is crucial for our understanding of aspects such as the acceleration mechanism and the total flare energy. Recent years have seen a growing interest in the kappa-distribution as a representation of the total spectrum of flare-accelerated electrons. In this work we present the kappa-distribution as a differential emission measure. This allows for inferring the electron distribution from X-ray observations and EUV observations by simultaneously fitting the proposed function to RHESSI and SDO/AIA data. This yields the spatially integrated electron spectra of a coronal source from less than 0.1 keV up to several tens of keV. The method is applied to a single-loop GOES C4.1 flare. The results show that the total energy can only be determined accurately by combining RHESSI and AIA observations. Simultaneously fitting the proposed representation of the kappa-distribution reduces the electron number density in the analyzed flare by a factor of ∼30 and the total flare energy by a factor of ∼5 compared with the commonly used fitting of RHESSI spectra. The spatially integrated electron spectrum of the investigated flare between 0.043 and 24 keV is consistent with the combination of a low-temperature (∼2 MK) component and a hot (∼11 MK) kappa-like component with spectral index 4, reminiscent of solar wind distributions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

A comparative study of two-electron systems with screened Coulomb potentials

Highlights: • A comparison criterion for screened potentials is conjectured for two-electron atoms. • The limits of validity of the correlation hypothesis are discussed. • Independent Hylleraas and Lagrange mesh calculations verify the comparison criterion. - Abstract: The relative ordering of energy levels is investigated for bound two-electron systems with potentials of the form V(r{sub 1},r{sub 2},r{sub 12})=Z(v(r{sub 1})+v(r{sub 2}))-v(r{sub 12}). Given the two one-body binding potentials v{sup (1)}(r) and v{sup (2)}(r), it is argued that if f(r)≡v{sup (1)}(r)-v{sup (2)}(r) is positive and monotonically decreasing upon increasing r then the corresponding eigenvalues of the two-electron Hamiltonians H{sub i}=-(1/2)(∇{sub 1}{sup 2}+∇{sub 2}{sup 2})+Z(v{sup (i)}(r{sub 1})+v{sup (i)}(r{sub 2}))-v{sup (i)}(r{sub 12}) , i=1,2are highly likely to be pairwise ordered, i.e., E{sub n}{sup (1)}≥E{sub n}{sup (2)}, n=1,2,…, where E{sub 1}{sup (i)}≤E{sub 2}{sup (i)}≤&ctdot;≤E{sub k}{sup (i)}≤&ctdot; , for both i=1 and i=2. This conjecture certainly holds at sufficiently large Z. The range of n may be finite or infinite, depending on the nature of the potentials. In fact, the range of values of n for v{sup (1)}(r) may be shorter than that of v{sup (2)}(r) (which is more binding). The one-electron potentials specifically considered are: v(r)={ v_C(r) =-(1/r) Coulomb v_D(r) =-(1/r)exp(-λr) Debye (Yukawa) v_H_u(r) =-(λ/(exp(λr)-1)) Hulthén v_E_C_S_C(r) =-(1/r)exp(-λr)cos(λr) ECSC}{sup &lowast;} , ){sup &lowast;}Exponential-Cosine-Screened-Coulomb where λ is the screening parameter. For each of the λ-dependent potentials we compare one- and two-electron spectra corresponding to distinct values of λ. This is followed by pairwise comparison of distinct potentials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2011

Improved predictions of reactor antineutrino spectra

Precise predictions of the antineutrino spectra emitted by nuclear reactors is a key ingredient in measurements of reactor neutrino oscillations as well as in recent applications to the surveillance of power plants in the context of nonproliferation of nuclear weapons. We report new calculations including the latest information from nuclear databases and a detailed error budget. The first part of this work is the so-called ab initio approach where the total antineutrino spectrum is built from the sum of all {beta} branches of all fission products predicted by an evolution code. Systematic effects and missing information in nuclear databases lead to final relative uncertainties in the 10-20% range. A prediction of the antineutrino spectrum associated with the fission of {sup 238}U is given based on this ab initio method. For the dominant isotopes we developed a more accurate approach combining information from nuclear databases and reference electron spectra associated with the fission of {sup 235}U, {sup 239}Pu, and {sup 241}Pu, measured at Institut Laue-Langevin (ILL) in the 1980s. We show how the anchor point of the measured total {beta} spectra can be used to suppress the uncertainty in nuclear databases while taking advantage of all the information they contain. We provide new reference antineutrino spectra for {sup 235}U, {sup 239}Pu, and {sup 241}Pu isotopes in the 2-8 MeV range. While the shapes of the spectra and their uncertainties are comparable to those of the previous analysis of the ILL data, the normalization is shifted by about +3% on average. In the perspective of the reanalysis of past experiments and direct use of these results by upcoming oscillation experiments, we discuss the various sources of errors and their correlations as well as the corrections induced by off-equilibrium effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2013

RELATIVISTIC POSITRON-ELECTRON-ION SHEAR FLOWS AND APPLICATION TO GAMMA-RAY BURSTS

We present particle-in-cell simulation results of relativistic shear flows for hybrid positron-electron-ion plasmas and compare to those for pure e {sup +} e {sup –} and pure e {sup –} ion plasmas. Among the three types of relativistic shear flows, we find that only hybrid shear flow is able to energize the electrons to form a high-energy spectral peak plus a hard power law tail. Such electron spectra are needed to model the observational properties of gamma-ray bursts.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

MO-FG-BRA-06: Material Optimisation for Nanoparticle-Sensitized Radiotherapy

Purpose: To evaluate the potential applications of nanoparticles of different elemental compositions as X-ray radiosensitizers. Methods: Geant4 Monte Carlo models were used to model the interactions of 10 nm radius nanoparticles of elements ranging from silicon to mercury with either monoenergetic keV X-rays or a 6 MV Linac spectrum. Secondary electron spectra emitted from nanoparticles and resulting radial doses were calculated. Potential biological impacts were evaluated through the use of the Local Effect Model. Results: For keV radiation, fluoresence photons and energetic photoelectrons deposit the majority of energy emitted by nanoparticles, over long ranges. However, short-range energy deposition is dominated by Auger electrons. While total energy deposition increases with atomic number, short-range energy deposition has a more complex behaviour, with local maxima around germanium (Z=32) and gadolinium (Z=64). For megavoltage radiation, Compton electrons deposit the majority of energy, but short- range depositions are dominated by interactions with secondary electrons. As a Result, energy deposition following ionising events following Linac irradiation is largely independent of atomic number.When analysed through the Local Effect Model, these effects translate into significant variations in predicted cell killing with atomic number for keV exposures, but comparatively limited effects for megavoltage exposures. Conclusions: Although heavier elements typically lead to greater increases in dose within target volumes, on the nanometre scale effects are typically dominated by low-energy secondary electrons, whose distribution has a complex relationship with both nanoparticle composition and beam energy.These results suggest that maximum radiosensitization may not necessarily be achieved through maximizing atomic number, but rather a balance between overall interaction cross-section and local dose distribution. The different behaviours seen when comparing keV and MV behaviours may also provide future mechanisms for separating physical and biological mechanisms of nanoparticle sensitisation, a key step in their development as a potential therapeutic agent.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2012

Three dimensional particle-in-cell simulation of particle acceleration by circularly polarised inertial Alfven waves in a transversely inhomogeneous plasma

The process of particle acceleration by left-hand, circularly polarised inertial Alfven waves (IAW) in a transversely inhomogeneous plasma is studied using 3D particle-in-cell simulation. A cylindrical tube with, transverse to the background magnetic field, inhomogeneity scale of the order of ion inertial length is considered on which IAWs with frequency 0.3{omega}{sub ci} are launched that are allowed to develop three wavelength. As a result time-varying parallel electric fields are generated in the density gradient regions which accelerate electrons in the parallel to magnetic field direction. Driven perpendicular electric field of IAWs also heats ions in the transverse direction. Such numerical setup is relevant for solar flaring loops and earth auroral zone. This first, 3D, fully kinetic simulation demonstrates electron acceleration efficiency in the density inhomogeneity regions, along the magnetic field, of the order of 45% and ion heating, in the transverse to the magnetic field direction, of 75%. The latter is a factor of two times higher than the previous 2.5D analogous study and is in accordance with solar flare particle acceleration observations. We find that the generated parallel electric field is localised in the density inhomogeneity region and rotates in the same direction and with the same angular frequency as the initially launched IAW. Our numerical simulations seem also to suggest that the 'knee' often found in the solar flare electron spectra can alternatively be interpreted as the Landau damping (Cerenkov resonance effect) of IAWs due to the wave-particle interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2012

EMITTING ELECTRONS AND SOURCE ACTIVITY IN MARKARIAN 501

We study the variation of the broadband spectral energy distribution (SED) of the BL Lac object Mrk 501 as a function of source activity, from quiescent to flaring. Through {chi}{sup 2}-minimization we model eight simultaneous SED data sets with a one-zone synchrotron self-Compton (SSC) model, and examine how model parameters vary with source activity. The emerging variability pattern of Mrk 501 is complex, with the Compton component arising from {gamma}-e scatterings that sometimes are (mostly) Thomson and sometimes (mostly) extreme Klein-Nishina. This can be seen from the variation of the Compton to synchrotron peak distance according to source state. The underlying electron spectra are faint/soft in quiescent states and bright/hard in flaring states. A comparison with Mrk 421 suggests that the typical values of the SSC parameters are different in the two sources: however, in both jets the energy density is particle-dominated in all states.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Perspective: Fundamental aspects of time-dependent density functional theory

In the thirty-two years since the birth of the foundational theorems, time-dependent density functional theory has had a tremendous impact on calculations of electronic spectra and dynamics in chemistry, biology, solid-state physics, and materials science. Alongside the wide-ranging applications, there has been much progress in understanding fundamental aspects of the functionals and the theory itself. This Perspective looks back to some of these developments, reports on some recent progress and current challenges for functionals, and speculates on future directions to improve the accuracy of approximations used in this relatively young theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Raman spectra and electron-phonon coupling in disordered graphene with gate-tunable doping

We report a Raman spectroscopy study of graphene field-effect transistors with a controlled amount of defects introduced in graphene by exposure to electron-beam irradiation. Raman spectra are taken at T = 8 K over a range of back gate voltages (V{sub g}) for various irradiation dosages (R{sub e}). We study effects in the Raman spectra due to V{sub g}-induced doping and artificially created disorder at various R{sub e}. With moderate disorder (irradiation), the Raman G peak with respect to the graphene carrier density (n{sub FE}) exhibits a minimum in peak frequency and a maximum in peak width near the charge-neutral point (CNP). These trends are similar to those seen in previous works on pristine graphene and have been attributed to a reduction of electron-phonon coupling strength (D) and removal of the Kohn anomaly as the Fermi level moves away from the CNP. We also observe a maximum in I{sub 2D}/I{sub G} and weak maximum in I{sub D}/I{sub G} near the CNP. All the observed dependences of Raman parameters on n{sub FE} weaken at stronger disorder (higher R{sub e}), implying that disorder causes a reduction of D as well. Our findings are valuable for understanding Raman spectra and electron-phonon physics in doped and disordered graphene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Epitaxial Carbyne: Analytical Results

The Green’s function method in the tight-binding approximation is used to obtain analytical expressions for the electronic spectra and densities of states for two carbyne structural modifications (cumulene and polyyne). Metal and semiconductor substrates are considered and charge-transfer estimates are deduced. Criteria for the occurrence of a charge-density wave in free-standing and epitaxial carbynes are proposed taking into account the intra- and interatomic Coulomb repulsion. Analytical expressions for the phonon spectrum of free-standing carbyne are presented. The data obtained are compared with the results of numerical calculations performed by other researchers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗