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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Relativistic and correlation effects in the photoionization dynamics of oganesson ( Z = 118): Spin-orbit-interaction-activated interchannel coupling effects

High-Z atoms are excellent laboratories to study the combination of relativistic and many-electron correlation effects in electronic structure and dynamics. In the present work, the relativistic-random-phase approximation at different levels of truncation is employed to explore the final-state correlation effects in the photoelectron dynamics of the heaviest known element in the Periodic Table: oganesson (Og) with Z = 118. Here, the focus of this work is to illustrate the relativistic effects resulting from coupling different photoionization channels arising from spin-orbit split subshells, termed the spin-orbit-interaction-activated interchannel coupling effect. Comparison with the photoelectron dynamics of Rn on a qualitative level is also carried out, since Og is a homologue of Rn. The photoelectron dynamics of 7p, 7s, and 6d subshells are investigated and differences between Og and Rn, due to enhanced relativistic effects, are investigated.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Quantum beats in two-color photoionization to the spin-orbit split continuum of Ar

We report a study of the quantum beats in two-color photoionization of argon. An attosecond extreme ultraviolet pulse train prepares an electronic wave packet of definite odd parity, with total angular momentum J = 1, targeting the states between 14.0 and 14.5 eV from the ground state. Two-photon ionization of this wave packet with a tunable infrared probe pulse makes the constituent states interfere in both continuum channels, corresponding to the core angular momenta j c = 1/2 and 3/2, respectively. We analyze photoelectron spectrograms as a function of the time delay of the probe pulse and identify oscillations due to several pairs of states through Fourier decomposition. We observe phase differences between the corresponding beat signals in the two spin-orbit split continua. Comparison of theoretical simulations with the experimental measurements allows us to interpret the amplitudes and phases of ionization signals. Furthermore, we express the observed phase differences in terms of the off-diagonal elements of the short-range scattering matrix and the dipole matrix elements to the continuum eigenchannels.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Fluorescence-mediated postcollision interaction in x-ray photoionization of the Xe 𝐾 edge

Postcollision interaction (PCI) in near-threshold photoionization of the K shell of atomic Xe is investigated with hard-x-ray synchrotron radiation. Applying Auger electron spectroscopy, line-shape distortion is monitored in the K-L 2 → L 2 M 4,5 M 4,5 decay channel, where the initial K-L 2 (Kα 2 ) x-ray-emission step mediates the emission of the two continuum electrons. The K-edge result is compared to similar data obtained on direct L 2 M 4,5 M 4,5 decay at the L 2 edge without x-ray-emission. In conclusion, it is found that the evolution of the PCI shift with excess photon energy is very similar at both edges, but a subtle decrease in the PCI shift is observable at the K edge due to the effect of the ultrafast x-ray emission step delaying the PCI energy exchange by a few attoseconds.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Molecular Symmetry-Mixed Dichroism in Double Photoionization of $H 2 $

Dichroism in double photoionization of $H_2$ molecules by elliptically polarized extreme ultraviolet pulses is formulated analytically as a sum of atomiclike dichroism (AD) and molecular symmetry-mixed dichroism (MSMD) terms. The MSMD originates from an interplay of $^1Σ$$^+\atop{u}$ and $^1Π$$^+\atop{u}$ continuum molecular ionization amplitudes. For detection geometries in which the AD vanishes, numerical results for the sixfold differential probabilities for opposite pulse helicities show that the MSMD is significant in the electron momentum and angular distributions and is controllable by the ellipticity.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Threshold Photoelectron Photoion Coincidence (TPEPICO) Studies. The Road to ± 0.1 kJ/mol Thermochemistry

The threshold photoelectron photoion coincidence (TPEPICO) technique is utilized to investigate the dissociation dynamics and thermochemistry of energy selected medium to large organic molecular ions. The reactions include parallel and consecutive steps that are modeled with the statistical theory in order to extract dissociation onsets for multiple dissociation paths. These studies are carried out with the aid of molecular orbital calculations of both ions and the transition states connecting the ion structure to their products. The results of these investigations yield accurate heats of formation of ions, free radicals, and stable molecules. In addition, they provide information about the potential energy surface that governs the dissociation process. Isomerization reactions prior to dissociation are readily inferred from the TPEPICO data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Photoionization of Atomic Systems Using the Random-Phase Approximation Including Relativistic Interactions

Approximation methods are unavoidable in solving a many-electron problem. One of the most successful approximations is the random-phase approximation (RPA). Miron Amusia showed that it can be used successfully to describe atomic photoionization processes of many-electron atomic systems. In this article, the historical reasons behind the term “random-phase approximation” are revisited. A brief introduction to the relativistic RPA (RRPA) developed by Walter Johnson and colleagues is provided and some of its illustrative applications are presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

PHOTOIONIZATION MODELS OF THE INNER GASEOUS DISK OF THE HERBIG BE STAR BD+65 1637

We attempt to constrain the physical properties of the inner, gaseous disk of the Herbig Be star BD+65 1637 using non-LTE, circumstellar disk codes and observed spectra (3700–10500 Å) from the ESPaDOnS instrument on the Canada–France–Hawaii Telescope. The photoionizing radiation of the central star is assumed to be the sole source of input energy for the disk. We model optical and near-infrared emission lines that are thought to form in this region using standard techniques that have been successful in modeling the spectra of classical Be stars. By comparing synthetic line profiles of hydrogen, helium, iron, and calcium with the observed line profiles, we try to constrain the geometry, density structure, and kinematics of the gaseous disk. Reasonable matches have been found for all line profiles individually; however, no disk density model based on a single power law for the equatorial density was able to simultaneously fit all of the observed emission lines. Among the emission lines, the metal lines, especially the Ca ii IR triplet, seem to require higher disk densities than the other lines. Excluding the Ca ii lines, a model in which the equatorial disk density falls as 10{sup −10} (R{sub *}/R){sup 3} g cm{sup −3} seen at an inclination of 45° for a 50 R{sub *} disk provides reasonable matches to the overall line shapes and strengths. The Ca ii lines seem to require a shallower drop-off as 10{sup −10} (R{sub *}/R){sup 2} g cm{sup −3} to match their strength. More complex disk density models are likely required to refine the match to the BD+65 1637 spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

SINGLE AND DOUBLE PHOTOIONIZATION AND PHOTODISSOCIATION OF TOLUENE BY SOFT X-RAYS IN A CIRCUMSTELLAR ENVIRONMENT

The formation of polycyclic aromatic hydrocarbons (PAHs) and their methyl derivatives mainly occurs in the dust shells of asymptotic giant branch (AGB) stars. The bands at 3.3 and 3.4 μm, observed in infrared emission spectra of several objects, are attributed C–H vibrational modes in aromatic and aliphatic structures, respectively. In general, the feature at 3.3 μm is more intense than that at 3.4 μm. Photoionization and photodissociation processes of toluene, the precursor of methylated PAHs, were studied using synchrotron radiation at soft X-ray energies around the carbon K edge using time-of-flight mass spectrometry. Partial ion yields of a large number of ionic fragments were extracted from single and 2D-spectra, where electron-ion coincidences have revealed the doubly charged parent molecule and several doubly charged fragments containing seven carbon atoms with considerable abundance. Ab initio calculations based on density functional theory were performed in order to elucidate the chemical structure of these stable dicationic species. The survival of the dications subjected to hard inner shell ionization suggests that they could be observed in the interstellar medium, especially in regions where PAHs are detected. The ionization and destruction of toluene induced by X-rays were examined in the T Dra conditions, a carbon-rich AGB star. In this context, a minimum photodissociation radius and the half-life of toluene subjected to the incidence of the soft X-ray flux emitted from a companion white dwarf star were determined.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

PHOTOIONIZATION MODELS FOR THE SEMI-FORBIDDEN C iii] 1909 EMISSION IN STAR-FORMING GALAXIES

The increasing neutrality of the intergalactic medium at z > 6 suppresses Ly α emission, and spectroscopic confirmation of galaxy redshifts requires the detection of alternative ultraviolet lines. The strong [C iii] λ 1907+C iii] λ 1909 doublet frequently observed in low-metallicity, actively star-forming galaxies is a promising emission feature. We present CLOUDY photoionization model predictions for C iii] equivalent widths (EWs) and line ratios as a function of starburst age, metallicity, and ionization parameter. Our models include a range of C/O abundances, dust content, and gas density. We also examine the effects of varying the nebular geometry and optical depth. Only the stellar models that incorporate binary interaction effects reproduce the highest observed C iii] EWs. The spectral energy distributions from the binary stellar population models also generate observable C iii] over a longer timescale relative to single-star models. We show that diagnostics using C iii] and nebular He ii λ 1640 can separate star-forming regions from shock-ionized gas. We also find that density-bounded systems should exhibit weaker C iii] EWs at a given ionization parameter, and C iii] EWs could, therefore, select candidate Lyman continuum-leaking systems. In almost all models, C iii] is the next strongest line at <2700 Å after Ly α , and C iii] reaches detectable levels for a wide range of conditions at low metallicity. C iii] may therefore serve as an important diagnostic for characterizing galaxies at z > 6.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

UNRAVELLING THE COMPLEX STRUCTURE OF AGN-DRIVEN OUTFLOWS. II. PHOTOIONIZATION AND ENERGETICS

Outflows have been shown to be prevalent in galaxies hosting luminous active galactic nuclei (AGNs); they present a physically plausible way to couple the AGN energy output with the interstellar medium of their hosts. Despite their prevalence, accurate characterization of these outflows has been challenging. In the second of a series of papers, we use Gemini Multi-Object Spectrograph integral field unit (IFU) data of six local ( z < 0.1) and moderate-luminosity Type 2 AGNs to study the ionization properties and energetics of AGN-driven outflows. We find strong evidence connecting the extreme kinematics of the ionized gas to the AGN photoionization. The kinematic component related to the AGN-driven outflow is clearly separated from other kinematic components, such as virial motions or rotation, on the velocity and velocity dispersion diagram. Our spatially resolved kinematic analysis reveals that 30 to 90% of the total mass and kinetic energy of the outflow is contained within the central kpc of the galaxy. The spatially integrated mass and kinetic energy of the gas entrained in the outflow correlate well with the AGN bolometric luminosity and results in energy conversion efficiencies between 0.01% and 1%. Intriguingly, we detect ubiquitous signs of ongoing circumnuclear star formation. Their small size, the centrally contained mass and energy, and the universally detected circumnuclear star formation cast doubts on the potency of these AGN-driven outflows as agents of galaxy-scale negative feedback.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The Herschel Planetary Nebula Survey (HerPlaNS): A Comprehensive Dusty Photoionization Model of NGC6781

We perform a comprehensive analysis of the planetary nebula (PN) NGC 6781 to investigate the physical conditions of each of its ionized, atomic, and molecular gas and dust components and the object’s evolution, based on panchromatic observational data ranging from UV to radio. Empirical nebular elemental abundances, compared with theoretical predictions via nucleosynthesis models of asymptotic giant branch (AGB) stars, indicate that the progenitor is a solar-metallicity, 2.25--3.0 M{sub ⊙} initial-mass star. We derive the best-fit distance of 0.46 kpc by fitting the stellar luminosity (as a function of the distance and effective temperature of the central star) with the adopted post-AGB evolutionary tracks. Our excitation energy diagram analysis indicates high-excitation temperatures in the photodissociation region (PDR) beyond the ionized part of the nebula, suggesting extra heating by shock interactions between the slow AGB wind and the fast PN wind. Through iterative fitting using the Cloudy code with empirically derived constraints, we find the best-fit dusty photoionization model of the object that would inclusively reproduce all of the adopted panchromatic observational data. The estimated total gas mass (0.41 M{sub ⊙}) corresponds to the mass ejected during the last AGB thermal pulse event predicted for a 2.5 M{sub ⊙} initial-mass star. A significant fraction of the total mass (about 70%) is found to exist in the PDR, demonstrating the critical importance of the PDR in PNe that are generally recognized as the hallmark of ionized/H{sup +} regions.

79 ASTRONOMY AND ASTROPHYSICS↗