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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electron vacancy-level dependent hybrid photoionization of the F–@C60+molecule: A novel effect

Our previous studies [J. Phys. B 53, 125101 (2020); Euro. Phys. J. D 74, 191 (2020)] have predicted that the atom-fullerene hybrid photoionization properties for X = Cl, Br and I endohedrally confined in C60 are different before and after an electron transfers from C60 to the halogen. It was further found as a rule that the ionization dynamics is insensitive to the C60level the electron originates from to produce X–@C60+ . In the current study, we report an exception to this rule in F@C60. It is found that when the electron vacancy is situated in the C60level that participates in the hybridization in F–@C60+, the mixing becomes dramatically large leading to strong modifications in the photoionization of the hybrid levels. This novel effect is fundamentally based on a level-crossing phenomenon driven by the electron transfer in F@C60. But when the vacancy is at any other pure level of C60, the level-invariance is retained showing weak hybridization. Even though this case of F@C60 is an exception in the halogen@C60 series, the phenomenon can be more general and can occur with compounds of other atoms caged in a variety of fullerenes. Possible experimental studies are suggested to benchmark the present results.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Photoionization branching ratios of spin-orbit doublets far above thresholds: Interchannel and relativistic effects in the noble gases

Photoionization branching ratios of all of the spin-orbit doublets in the noble gas atoms Ne, Ar, Kr, and Xe have been investigated theoretically at energies well above the thresholds. The results confirm in all cases that the general behavior of the branching ratios is to decrease monotonically below their statistical value with increasing photon energy. Here, this effect gets more pronounced with increasing Z. In addition, the branching ratios can be strongly affected by interchannel coupling with inner shell photoionization channels. Although these effects are strongest in the neighborhood of the inner shell thresholds, they can persist over a broad range of energies,

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Resonant photoionization in a system of two nonidentical atoms

We consider one-photon ionization in a system consisting of two different atoms, A and B, which are well separated in space. In such a case, photoionization of the atom with a lower ionization potential can be very strongly influenced, via two-center electron-electron correlations, by resonant electron dipole transitions induced in the other atom. We present a detailed consideration of this resonant photoionization process and discuss a number of effects that are inherent to it.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Photoexcitation and photoionization from the 2p{sup 5}3p[5/2]{sub 2,3} levels in neon

We present measurements of the excitation spectra from the 2p{sup 5}3p[5/2]{sub 3,2} levels in neon using two-step laser excitation and ionization in conjunction with an optogalvanic detection in dc and rf discharge cells. The 2p{sup 5}3p[5/2]{sub 3,2} intermediate levels have been approached via the collisionally populated 2p{sup 5}3s[3/2]{sub 2} metastable level. The Rydberg series 2p{sup 5}({sup 2}P{sub 3/2})nd[7/2]{sub 4} (12 {<=}n{<=} 44), 2p{sup 5}({sup 2}P{sub 3/2})ns[3/2]{sub 2} (13 {<=}n{<=} 35) and the parity forbidden transitions 2p{sup 5}({sup 2}P{sub 3/2})np[5/2]{sub 3} (13 {<=}n{<=} 19) have been observed from the 2p{sup 5}3p[5/2]{sub 3} level, whereas the 2p{sup 5}({sup 2}P{sub 3/2})nd[7/2]{sub 3} (12 {<=}n{<=} 44), 2p{sup 5}({sup 2}P{sub 3/2})ns[3/2]{sub 2} (13 {<=}n{<=} 35), and 2p{sup 5}({sup 2}P{sub 1/2})nd'[5/2]{sub 3} (9 {<=}n{<=} 12) Rydberg series have been observed from the 2p{sup 5}3p[5/2]{sub 2} level in accordance with the {Delta}J ={Delta}K = {+-} 1 selection rules. The photoionization cross sections from the 2p{sup 5}3p[5/2]{sub 3} intermediate level have been measured at eight ionizing laser wavelengths (399, 395, 390, 385, 380, 370, 364, and 355 nm) and that from the 2p{sup 5}3p[5/2]{sub 2} level at 401.8 nm. These measurements are in excellent agreement with the experimental values reported in the literature, while the experimental data lie much below the theoretically calculated photoionization cross sections curve.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Photoionization cross sections of hydrogen impurities in spherical quantum dots using the finite-element discrete-variable representation

The method of complex-coordinate rotation in a finite-element discrete variable representation is implemented to study the photoionization of hydrogen impurity in spherical quantum dots which are modelled by finite oscillator and Gaussian potentials. The level splitting and crossing of hydrogen impurities due to the variation of dot radii and confining potentials are presented, as well as the shifting down of the energy of hydrogenic impurity toward the combined energy of the free hydrogen and the amplitude of the confining potential. We illustrate the staircaselike behavior in ground and excited energy curves varying with dot radii. The variation of photoionization cross sections with photoelectron energies are given for several dot radii. The cross sections as functions of quantum-dot radii and confining potentials for specific photon energies showing resonancelike profiles are observed and discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Quantum interference in laser-assisted photoionization and analytical methods for the measurement of an attosecond xuv pulse

Investigations of the quantum interference in laser-assisted photoionization by an attosecond extreme ultraviolet (xuv) pulse shows an approximately constant value for the total photoionizations for different laser intensities. The square of the full width at half maximum of a photoelectron energy spectrum (PES) linearly depends on the laser intensity. By determining the laser-related phase of each streaked electron and using a transfer equation with linear corrections, an analytically quick method is proposed for precisely reconstructing the xuv pulse intensity (chirp) from one (two) measured PES(s) with a theoretical root-mean-square temporal (energy) difference of less than 1 attosecond (0.1 eV).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Relativistic theory of the double photoionization of heliumlike atoms

A fully relativistic calculation of the double photoionization of heliumlike atoms is presented. The approach is based on the partial-wave representation of the Dirac continuum states and accounts for the retardation in the electron-electron interaction as well as the higher-order multipoles of the absorbed photon. The electron-electron interaction is taken into account to the leading order of the perturbation theory. The relativistic effects are shown to become prominent already for the medium-Z ions, changing the shape and the asymptotic behavior of the photon energy dependence of the ratio of the double-to-single photoionization cross section.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Collectively enhanced resonant photoionization in a multiatom ensemble

Photoionization of an atom via interatomic correlations to N neighboring atoms may be strongly enhanced due to constructive interference of quantum pathways. The ionization proceeds via resonant photoexcitation of a neighbor atom and subsequent interatomic Coulombic decay. The enhancement can scale with N{sup 2}, leading to ''superenhanced photoionization.''.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Photoionization and photofragmentation of the C 60 + molecular ion

Cross-section measurements are reported for single and double photoionization of C$+\atop{60}$ ions in the photon energy range 18-150 eV accompanied by the loss of zero to seven pairs of carbon atoms, as well as for fragmentation without ionization resulting in loss of two to eight pairs of C atoms in the photon energy range 18-65 eV. Absolute measurements were performed by merging a beam of C$+\atop{60}$ molecular ions with a beam of monochromatized synchrotron radiation. Product channels involving dissociation yielding smaller fullerene fragment ions account for nearly half of the total measured oscillator strength in this energy range. The sum of cross sections for the measured product channels is compared to a published calculation of the total photoabsorption cross section of neutral C 60 based on time-dependent density-functional theory. Lastly, this comparison and an accounting of oscillator strengths indicate that with the exception of C$+\atop{58}$, the most important product channels resulting from photoabsorption were accounted for in the experiment. Threshold energies for the successive removal of carbon atom pairs accompanying photoionization are also determined from the measurements.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Photoionization of noble-gas atoms by ultrashort electromagnetic pulses

The photoionization of atoms of noble gases (Ar, Kr, and Xe) by ultrashort electromagnetic pulses of a corrected Gaussian shape is studied theoretically. Computations are performed in the context of perturbation theory using a simple expression for the total probability of photoionization of an atom by electromagnetic pulses. The features of this process are revealed and analyzed for various ranges of the parameters of the problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Modern methods for calculating photoionization and electron-impact ionization of two-electron atoms and molecules

A number of recently developed methods for calculating multifold differential cross sections for photoionization and electron impact ionization of atoms and molecules with two active electrons are reviewed. The methods are based on unique approaches to the calculation of three-body Coulomb wave functions. The exterior scaling method and the driven Schrödinger equation formalism are considered. The effectiveness of the time-dependent approaches to the scattering problem, such as the paraxial approximation and the time-dependent scaling, is demonstrated. A novel numerical method is formulated, which has been developed by the authors to solve the six-dimensional Schrödinger equation for an atom with two active electrons on the basis of the Chang-Fano transformation and the discrete variable representation. The threshold behavior manifested by the angular distributions of the two-electron photoionization of a negative hydrogen ion and a helium atom and the multifold differential cross sections for the electronimpact ionization of hydrogen and nitrogen molecules are analyzed on the basis of numerical simulations. The Wannier law for the angular distribution of double ionization is demonstrated to be incorrect even at very low energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Study of the Synchrotron Photoionization Oxidation of Alpha-Angelica Lactone (AAL) Initiated by O( 3 P) at 298, 550, and 700 K

In recent years, biofuels have been receiving significant attention because of their potential for decreasing carbon emissions and providing a long-term renewable solution to unsustainable fossil fuels. Currently, lactones are some of the alternatives being produced. Many lactones occur in a range of natural substances and have many advantages over bioethanol. In this study, the oxidation of alpha-angelica lactone initiated by ground-state atomic oxygen, O( 3 P), was studied at 298, 550, and 700 K using synchrotron radiation coupled with multiplexed photoionization mass spectrometry at the Lawrence Berkeley National Lab (LBNL). Photoionization spectra and kinetic time traces were measured to identify the primary products. Ketene, acetaldehyde, methyl vinyl ketone, methylglyoxal, dimethyl glyoxal, and 5-methyl-2,4-furandione were characterized as major reaction products, with ketene being the most abundant at all three temperatures. Possible reaction pathways for the formation of the observed primary products were computed using the CBS–QB3 composite method.

09 BIOMASS FUELS↗
DOE OSTI2016

Inner-shell photoionization studies of neutral atomic nitrogen

Inner-shell ionization of a 1s electron by either photons or electrons is important for X-ray photoionized objects such as active galactic nuclei and electron-ionized sources such as supernova remnants. Modeling and interpreting observations of such objects requires accurate predictions for the charge state distribution (CSD), which results as the 1s-hole system stabilizes. Due to the complexity of the complete stabilization process, few modern calculations exist and the community currently relies on 40-year-old atomic data. Here, we present a combined experimental and theoretical study for inner-shell photoionization of neutral atomic nitrogen for photon energies of 403–475 eV. Results are reported for the total ion yield cross section, for the branching ratios for formation of N{sup +}, N{sup 2+}, and N{sup 3+}, and for the average charge state. We find significant differences when comparing to the data currently available to the astrophysics community. For example, while the branching ratio to N{sup 2+} is somewhat reduced, that for N{sup +} is greatly increased, and that to N{sup 3+}, which was predicted to be zero, grows to ≈10% at the higher photon energies studied. This work demonstrates some of the shortcomings in the theoretical CSD data base for inner-shell ionization and points the way for the improvements needed to more reliably model the role of inner-shell ionization of cosmic plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

PHOTOIONIZATION MODELING OF THE LOW-LUMINOSITY SEYFERT 1 NUCLEUS IN NGC 3516

Spectroscopic observations of the low-luminosity Seyfert 1 nucleus in NGC 3516 obtained with the Hubble Space Telescope show that the visible spectrum is dominated by Balmer emission lines of hydrogen (H) and a continuum luminosity that rises into the UV. The anomalous Hα/Hβ emission line ratio, the Balmer emission line luminosity, and the distinctive shape observed for the Hα emission line profile serve as important constraints for any photoionization model aimed at explaining the visible emission line spectrum of NGC 3516. Photoionization modeling using Cloudy demonstrates that the central UV–X-ray source is able to completely ionize the H gas in between the Balmer and dust reverberation radii if the electron density is ⩽3 × 10{sup 7} cm{sup −3} throughout. Thus, according to this model the region responsible for producing the visible H lines is a dust-free shell of ionized H gas. Interestingly, the model predicts a rapid rise in the electron temperature as the central UV–X-ray source is approached, mirrored by an equally precipitous decrease in the Balmer line emissivity that coincides with the Balmer reverberation radius, providing a natural explanation for the finite width observed for H Balmer lines. Collectively, the merit of the model is that it explains the relative intensities of the three brightest Balmer lines and the shape of the Hα emission line profile. However, questions remain concerning the unusually weak forbidden lines that cannot be addressed using Cloudy due to limitations with the code.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Photoionization-driven Absorption-line Variability in Balmer Absorption Line Quasar LBQS 1206+1052

In this paper we present an analysis of absorption-line variability in mini-BAL quasar LBQS 1206+1052. The Sloan Digital Sky Survey spectrum demonstrates that the absorption troughs can be divided into two components of blueshift velocities of ∼700 and ∼1400 km s{sup −1} relative to the quasar rest frame. The former component shows rare Balmer absorption, which is an indicator of high-density absorbing gas; thus, the quasar is worth follow-up spectroscopic observations. Our follow-up optical and near-infrared spectra using MMT, YFOSC, TSpec, and DBSP reveal that the strengths of the absorption lines vary for both components, while the velocities do not change. We reproduce all of the spectral data by assuming that only the ionization state of the absorbing gas is variable and that all other physical properties are invariable. The variation of ionization is consistent with the variation of optical continuum from the V -band light curve. Additionally, we cannot interpret the data by assuming that the variability is due to a movement of the absorbing gas. Therefore, our analysis strongly indicates that the absorption-line variability in LBQS 1206+1052 is photoionization driven. As shown from photoionization simulations, the absorbing gas with blueshift velocity of ∼700 km s{sup −1} has a density in the range of 10{sup 9} to 10{sup 10} cm{sup −3} and a distance of ∼1 pc, and the gas with blueshift velocity of ∼1400 km s{sup −1} has a density of 10{sup 3} cm{sup −3} and a distance of ∼1 kpc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Near L-edge Single and Multiple Photoionization of Singly Charged Iron Ions

Absolute cross-sections for m-fold photoionization (m=1, …, 6) of Fe{sup +} by a single photon were measured employing the photon–ion merged-beams setup PIPE at the PETRA III synchrotron light source, operated by DESY in Hamburg, Germany. Photon energies were in the range 680–920 eV, which covers the photoionization resonances associated with 2p and 2s excitation to higher atomic shells as well as the thresholds for 2p and 2s ionization. The corresponding resonance positions were measured with an uncertainty of ±0.2 eV. The cross-section for Fe{sup +} photoabsorption is derived as the sum of the individually measured cross-sections for m-fold ionization. Calculations of the Fe{sup +} absorption cross-sections were carried out using two different theoretical approaches, Hartree–Fock including relativistic extensions and fully relativistic multiconfiguration Dirac–Fock. Apart from overall energy shifts of up to about 3 eV, the theoretical cross-sections are in good agreement with each other and with the experimental results. In addition, the complex de-excitation cascades after the creation of inner-shell holes in the Fe{sup +} ion were tracked on the atomic fine-structure level. The corresponding theoretical results for the product charge-state distributions are in much better agreement with the experimental data than previously published configuration-average results. The present experimental and theoretical results are valuable for opacity calculations and are expected to pave the way to a more accurate determination of the iron abundance in the interstellar medium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Measurement and Modeling of Electron Temperature in Laboratory Photoionized Plasmas Relevant to Astrophysics

The electron temperature of photoionized plasmas characterizes the thermalization of photoelectrons, impacts the charge-state distribution, emissivity, and opacity through atomic recombination processes, and is needed to perform detailed comparisons with theory predictions. We discuss temperature measurements in laboratory photoionized plasmas and a comparison with model calculations done with several theory approximations and codes. These include a radiation-hydrodynamics simulation and two nonequilibrium heating and ionization models that tracked the evolution of the internal energy of the electrons. Furthermore, for the same physics model and X-ray flux time history, calculations were performed assuming steady-state or time-dependent conditions. The time history of steady-state results correlates with that of the X-ray flux, while that of the time-dependent cases does not, and it is qualitatively and quantitatively different from the steady-state case. Steady-state results significantly overestimated temperature measurements, while time-dependent results produced better approximations, which suggests the importance of transient effects in the experiment and also the need for time-resolved measurements.

Laboratory astrophysics↗
DOE OSTI2017

Time-dependent Cooling in Photoionized Plasma

I explore the thermal evolution and ionization states in gas cooling from an initially hot state in the presence of external photoionizing radiation. I compute the equilibrium and nonequilibrium cooling efficiencies, heating rates, and ion fractions for low-density gas cooling while exposed to the ionizing metagalactic background radiation at various redshifts ( z = 0 − 3), for a range of temperatures (10{sup 8}–10{sup 4} K), densities (10{sup −7}–10{sup 3} cm{sup −3}), and metallicities (10{sup −3}–2 times solar). The results indicate the existence of a threshold ionization parameter, above which the cooling efficiencies are very close to those in photoionization equilibrium (so that departures from equilibrium may be neglected), and below which the cooling efficiencies resemble those in collisional time-dependent gas cooling with no external radiation (and are thus independent of density).

79 ASTRONOMY AND ASTROPHYSICS↗