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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

TIME-DEPENDENT PHOTOIONIZATION OF GASEOUS NEBULAE: THE PURE HYDROGEN CASE

We study the problem of time-dependent photoionization of low density gaseous nebulae subjected to sudden changes in the intensity of ionizing radiation. To this end, we write a computer code that solves the full time-dependent energy balance, ionization balance, and radiation transfer equations in a self-consistent fashion for a simplified pure hydrogen case. It is shown that changes in the ionizing radiation yield ionization/thermal fronts that propagate through the cloud, but the propagation times and response times to such fronts vary widely and nonlinearly from the illuminated face of the cloud to the ionization front (IF). IF/thermal fronts are often supersonic, and in slabs initially in pressure equilibrium such fronts yield large pressure imbalances that are likely to produce important dynamical effects in the cloud. Further, we studied the case of periodic variations in the ionizing flux. It is found that the physical conditions of the plasma have complex behaviors that differ from any steady-state solution. Moreover, even the time average of ionization and temperature is different from any steady-state case. This time average is characterized by overionization and a broader IF with respect to the steady-state solution for a mean value of the radiation flux. Around the time average of physical conditions there is a large dispersion in instantaneous conditions, particularly across the IF, which increases with the period of radiation flux variations. Moreover, the variations in physical conditions are asynchronous along the slab due to the combination of nonlinear propagation times for thermal fronts/IFs and equilibration times.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Photoionization heating of nova ejecta by the post-outburst supersoft source

The expanding ejecta from a classical nova remains hot enough (∼10{sup 4} K) to be detected in thermal radio emission for up to years after the cessation of mass loss triggered by a thermonuclear instability on the underlying white dwarf (WD). Nebular spectroscopy of nova remnants confirms the hot temperatures observed in radio observations. During this same period, the unstable thermonuclear burning transitions to a prolonged period of stable burning of the remnant hydrogen-rich envelope, causing the WD to become, temporarily, a super-soft X-ray source. We show that photoionization heating of the expanding ejecta by the hot WD maintains the observed nearly constant temperature of (1−4) × 10{sup 4} K for up to a year before an eventual decline in temperature due to either the cessation of the supersoft phase or the onset of a predominantly adiabatic expansion. We simulate the expanding ejecta using a one-zone model as well as the Cloudy spectral synthesis code, both incorporating the time-dependent WD effective temperatures for a range of masses from 0.60 M{sub ⊙} to 1.10 M{sub ⊙}. We show that the duration of the nearly isothermal phase depends most strongly on the velocity and mass of the ejecta and that the ejecta temperature depends on the WD’s effective temperature, and hence its mass.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

On the size and mass of photoionized clouds in extended spiral galaxy halos

The size and mass of two circumgalactic medium (CGM) clouds in the halo (impact parameter = 65 kpc) of a nearby late-type galaxy, MGC-01-04-005 (cz=1865 km s{sup −1}), are investigated using a close triplet of QSO sight lines (the “LBQS Triplet”). Far ultraviolet spectra obtained with the Cosmic Origins Spectrograph on board the Hubble Space Telescope find two velocity components in Lyα at ∼1830 and 1900 km s{sup −1} in two of these sight lines, requiring minimum transverse cloud sizes of ⩾10 kpc. A plausible, but not conclusive, detection of C iv 1548 Å absorption at the higher velocity in the third sight line suggests an even larger lower limit of ⩾23 kpc for that cloud. Using various combinations of constraints, including photoionization modeling for one absorber, lower limits on masses of these two clouds of ≳10{sup 6}M{sub ⊙} are obtained. Ground-based imaging and long-slit spectroscopy of MCG-01-04-005 obtained at the Apache Point Observatory 3.5 m telescope find it to be a relatively normal late-type galaxy with a current star formation rate (SFR) of ∼0.01M{sub ⊙} yr{sup −1}. GALEX photometry finds an SFR only a few times higher over the last 10{sup 8} years. We conclude that the CGM clouds probed by these spectra are typical because they are at impact parameters of 0.4–0.5 R{sub vir} from a rather typical, non-starbursting late-type galaxy; thus, these size and mass results should be generic for this class. Therefore, at least some CGM clouds are exceptionally large and massive.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

COOLING AND HEATING FUNCTIONS OF PHOTOIONIZED GAS

Cooling and heating functions of cosmic gas are crucial ingredients for any study of gas dynamics and thermodynamics in the interstellar and intergalactic media. As such, they have been studied extensively in the past under the assumption of collisional ionization equilibrium. However, for a wide range of applications, the local radiation field introduces a non-negligible, often dominant, modification to the cooling and heating functions. In the most general case, these modifications cannot be described in simple terms and would require a detailed calculation with a large set of chemical species using a radiative transfer code (the well-known code Cloudy, for example). We show, however, that for a sufficiently general variation in the spectral shape and intensity of the incident radiation field, the cooling and heating functions can be approximated as depending only on several photoionization rates, which can be thought of as representative samples of the overall radiation field. This dependence is easy to tabulate and implement in cosmological or galactic-scale simulations, thus economically accounting for an important but rarely included factor in the evolution of cosmic gas. We also show a few examples where the radiation environment has a large effect, the most spectacular of which is a quasar that suppresses gas cooling in its host halo without any mechanical or non-radiative thermal feedback.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Benchmark of few-level quantum theory vs ab initio numerical solutions for the strong-field Autler–Townes effect in photoionization of hydrogen

Abstract The temporal and spectral consequences of an intermediate resonance en route to photoionization are investigated theoretically in two ways: by solving few-level model equations and by ab initio numerical solution of the time-dependent Schrödinger equation, in both cases for hydrogen in three dimensions. The model consists of atomic states resonantly field-dressed in a three-level reduction of the hydrogen atom that consists of the 2 p –3 d (Balmer) transition and one energetically-distant continuum state. The model’s level occupation probabilities are derived from three Schrödinger amplitude equations and are benchmarked against an ab initio numerical solution for the hydrogen electron’s wavefunction under the same field. We examine contrasts between the results of the two approaches with a particular focus on Autler–Townes doublets that appear in the photoelectron spectrum.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Wigner time delay in photoionization: a 1D model study

Abstract In scattering theory, the Wigner–Smith time delay, calculated through a phaseshift derivative or its multichannel generalization, has been demonstrated to measure the amount of delay or advance experienced by colliding particles during their interaction with the scattering potential. Fetic, Becker, and Milosevic argue that this concept cannot be extended to include photoionization, viewed as a half-scattering experiment. Their argument is based on the lack of information about scattering phaseshifts in the part of the wavefunction (satisfying the ingoing-wave boundary condition) going to the detector. This article aims to test this claim by examining a photodetachment process in a simple 1D model with a short-range symmetrical potential. Using time-dependent perturbation theory with a dipole interaction, the relevant wavepacket of the outgoing particle is analyzed and compared to the free wavepacket as a reference. Our findings confirm that, indeed, a time delay arises in the liberated fragmentation wavepacket, which is expressed as an energy derivative of the scattering phaseshift. Our study highlights that the source of the phaseshift content in the wavepacket arriving at the detector is the dipole matrix element, which is a direct consequence of imposing the ingoing-wave boundary condition. We illustrate our results through numerical simulations of both the non-free and free wavepackets. The amount of the observed time delay is found to be half of that appearing in a typical scattering experiment.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Density functional study of the variants of inter-Coulombic decay resonances in the photoionization of Cl@C 60

Inter-Coulombic decay (ICD) resonances in the photoionization of Cl@C 60 endofullerene molecule are calculated using a perturbative density functional theory (DFT) method. This is the first ICD study of an open shell atom in a fullerene cage. Here, three classes of resonances are probed: (i) Cl inner vacancies decaying through C 60 outer continua, (ii) C 60 inner vacancies decaying through Cl outer continua, and (iii) inner vacancies of either system decaying through the continua of Cl-C 60 hybrid levels, the hybrid Auger-ICD resonances. Comparisons with Ar@C 60 results reveal that the properties of hybrid Auger-ICD resonances are affected by the extent of level hybridization.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Photoionization of endohedral molecules: N 2 @C 60

Calculations of the photoionization of the nitrogen $1σ_g$, $1σ_u$, and $2σ_g$, states of the N 2 @C 60 molecule are performed at the density functional theory (DFT) level taking full account of the molecular geometry of both N 2 and the C 60 . In this work, the results show that cross sections are sensitive to the parity of the final channels, with a complex interplay between the native $σ_u$ resonance in free N 2 and confinement resonances. A quite different behavior is obtained for the asymmetry parameters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

RESONANCES IN THE PHOTOIONIZATION CROSS SECTIONS OF ATOMIC NITROGEN SHAPE THE FAR-ULTRAVIOLET SPECTRUM OF THE BRIGHT STAR IN 47 TUCANAE

The far-ultraviolet spectrum of the Bright Star (B8 III) in 47 Tuc (NGC 104) shows a remarkable pattern: it is well fit by local thermodynamic equilibrium models at wavelengths longer than Ly{beta}, but at shorter wavelengths it is fainter than the models by a factor of two. A spectrum of this star obtained with the Far Ultraviolet Spectroscopic Explorer shows broad absorption troughs with sharp edges at 995 and 1010 A and a deep absorption feature at 1072 A; none of which are predicted by the models. We find that these features are caused by resonances in the photoionization cross sections of the first and second excited states of atomic nitrogen (2s {sup 2} 2p {sup 3} {sup 2} D {sup 0} and {sup 2} P {sup 0}). Using cross sections from the Opacity Project, we can reproduce these features, but only if we use the cross sections at their full resolution, rather than the resonance-averaged cross sections usually employed to model stellar atmospheres. These resonances are strongest in stellar atmospheres with enhanced nitrogen and depleted carbon abundances, a pattern typical of post-asymptotic giant branch stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Validity of the static-exchange approximation for inner-shell photoionization of polyatomic molecules

The simple single-channel static-exchange approximation completely ignores correlation between the continuum and molecular ion electrons. In molecular systems with symmetry equivalent atoms, the single-channel approximation can seriously fail in core ionization when using delocalized orbitals to represent the core hole states. We present cross sections and molecular frame photoelectron angular distributions with both localized and delocalized core orbitals in CF 4 F (1 s ) ionization. We show that only a full coupled-channel calculation can recover an accurate description of the physics of inner-shell photoionization when using delocalized orbitals, whereas nearly the same result can be obtained from independent single-channel static-exchange calculations when localized core orbitals are used. A grid-based variational method described here makes such single-channel calculations possible on larger systems without local-exchange approximations. Illustrative calculations on the core ionization of SF 6 are presented to illustrate the power of the grid-based method.

74 ATOMIC AND MOLECULAR PHYSICS↗
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↗