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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Attosecond X-Ray Core-Level Chronoscopy of Aromatic Molecules

Attosecond photoemission or photoionization delays are a unique probe of the structure and the electronic dynamics of matter. However, the spectral congestion of valence photoelectron spectra sets fundamental limits to the complexity of systems that can be studied, and the delocalization of valence electron wave functions blurs the spatial origin of the photoelectron wave packet. Using attosecond x-ray pulses from LCLS, we demonstrate the key advantages of measuring core-level delays: The photoelectron spectra remain atomlike, the measurements become element specific, and the observed scattering dynamics originate from a pointlike source when multicenter interference effects are negligible. We exploit these unique features to reveal the effects of changing functional groups (C-H vs N) and symmetry on attosecond scattering dynamics by measuring and calculating the photoionization delays between N−1⁢𝑠 and C−1⁢𝑠 core shells of a series of aromatic azabenzene molecules. Remarkably, the delays increase with the number of nitrogen atoms in the molecule and reveal multiple resonances. We identify two previously unknown mechanisms regulating the associated attosecond dynamics, namely the enhanced confinement of the trapped wave function with the replacement of C-H groups by N atoms and the decrease of the coupling strength among the photoemitted partial waves with increasing symmetry. This study demonstrates the unique opportunities opened by measurements of core-level photoionization delays for unraveling attosecond electron dynamics in complex matter.

Ji, Jia-Bao [Eidgenoessische Technische Hochschule↗
DOE OSTI2016

Ionization of Na Rydberg atoms by a 79-GHz microwave field

In this work, we have measured the ionization fields for Na Rydberg states of n ≥ 26 by a 79-GHz microwave field. At low n , where the microwave frequency ω is one-third the classical Kepler frequency ω K , which is equal to the 1 / n 3 spacing between n states, the ionization field is ≈ 1 / 3 n 5 , in atomic units. As n is raised ω K decreases, and the ionization field rises above 1 / 3 n 5 , reaching a constant value when ω = ω K . At very high n , where ω > 1 / 2 n 2 , single photoionization is possible, and the measured rate agrees with the calculated value. These measurements, together with those done previously, connect the processes of field ionization and photoionization in Na. At low n and radio frequencies ionization is simply field ionization, and at very high n it occurs by photoionization, single-photon absorption. These measurements also show that microwave ionization of Rydberg atoms at 79 GHz results in significant populations' being left in the very high-lying states.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Dissociation dynamics of the water dication following one-photon double ionization. I. Theory

The measurement of the triple differential cross section in the body frame for double photoionization of a molecule can be made in principle by detecting the ionic fragments and the two photoelectrons in coincidence - but only if the dynamics and geometry of dissociation of the doubly charged molecular ion are known. A classical trajectory study of the nine lowest states of the water dication is presented using high quality ab initio potential-energy surfaces. Sampling from a semiclassical initial distribution of positions and momenta is used to approximate ionization from the Frank-Condon region of the ground vibrational state of neutral H 2 O. Excellent agreement in comparison with preliminary experimental momentum imaging measurements of double photoionization of water show that eight dication states can be unambiguously identified in the experiment with the aid of theory. In conclusion, the theoretical trajectory results allow body frame measurements of double photoionization to yield all eight states even though the usual assumption of direct dissociation, the "axial recoil" approximation, breaks down for three of the dication electronic states seen in the experiment.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Wigner time delay in photodetachment

Using Cl - as a test case,Wigner time delay in the photodetachment process has been investigated theoretically, along with the photoionization of the isoelectronic Ar atom, for the outer 3p shell using the relativistic-random-phase approximation (RRPA). Time delay was probed in these systems from threshold to 80 eV, to investigate threshold effects, the centrifugal barrier shape resonance, and the Cooper minimum region. This study focuses on Cl - because, for negative ions, the phase of the photoemission process is not dominated by the Coulomb phase as it is in photoionization. The results show significant differences, both qualitative and quantitative, between the time delays for Cl - and Ar photoemission at low photoelectron energy, but they are rather similar in the Cooper minimum region, where the Coulomb phase is small. In particular, the Wigner time delay in Cl - exhibits a dramatic energy dependence just above threshold, and a rapidly increasing time delay in the vicinity of the shape resonance. A strong angular dependence of time delay has also been found near the threshold region for the Cl - case, and is absent in the case of the photoionization of Ar. The origin of these phenomenologies is explained and a prospectus for future work is presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

LBS GatlingGun13A

The High Energy Density Laboratory Physics (HEDLP)-funded Eagle nebula project, in collaboration with the LLNL/ University of Nevada Photoionization / Black Hole Physics effort, has successfully executed the first day of Laboratory Basic Science (LBS) Long Duration Radiator shots, performed at the University of Rochester Laboratory for Laser Energetics Omega EP Laser. This experiment employed a novel technique used a copper multi-hohlraum target with 3 hohlraum filled with a 4mg/cc TPX foam fill to act as a gas surrogate. Each hohlraum was driven with an Omega EP UV beam with either a 6ns pulse with 3.3kJ energy or 10ns pulse with 4.3 kJ. Each hohlraum was heated in succession to generate an 18ns or 30ns, 100 eV x-ray source for future laboratory astrophysics studies. The x-ray source was characterized with the CEA μDMX diagnostic and VISAR using a Quartz shock sample with a CH ablator over a single hohlraum. The Shot day was successful with six hohlraum shots on Omega EP with two 30ns x-ray drive shots. The data indicated that the novel foam-filled multi-hohlraum (‘Gatling Gun’) long –duration source performed as designed with all three hohlraums lighting up without significant inter-hohlraum interference (Figure 1). In addition the x-ray drive source was able to illuminate a Ti photoionization demonstration physics package with a 90 to 100 eV x-ray drive, generating Ti L-shell band radiation as expected. This source will next be applied to study ablation-driven hydrodynamics experiments relevant to the Eagle nebula and use the source and further develop the photoionization studies with a controlled 30ns x-ray source.

42 ENGINEERING↗
DOE OSTI2025

On the minimum number of radiation field parameters to specify gas cooling and heating functions

Fast and accurate approximations of gas cooling and heating functions are needed for hydrodynamic galaxy simulations. We use machine learning to analyze atomic gas cooling and heating functions in the presence of a generalized incident local radiation field computed by Cloudy. We characterize the radiation field through binned radiation field intensities instead of the photoionization rates used in our previous work. We find a set of 6 energy bins whose intensities exhibit relatively low correlation. We use these bins as features to train machine learning models to predict Cloudy cooling and heating functions at fixed metallicity. We compare the relative SHapley Additive exPlanation (SHAP) value importance of the features. From the SHAP analysis, we identify a feature subset of 3 energy bins (0.5-1, 1-4, and 13-16Ry) with the largest importance and train additional models on this subset. We compare the mean squared errors and distribution of errors on both the entire training data table and a randomly selected 20% test set withheld from model training. The machine learning models trained with 3 and 6 bins, as well as 3 and 4 photoionization rates, have comparable accuracy everywhere, with errors ≳10 times smaller than for the interpolation table of Gnedin and Hollon (2012). We conclude that 3 energy bins (or 3 analogous photoionization rates: molecular hydrogen photodissociation, neutral hydrogen HI, and fully ionized carbon CVI) are sufficient to characterize the dependence of the gas cooling and heating functions on our assumed incident radiation field model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Functionalized Hydroperoxide Formation from the Reaction of Methacrolein-Oxide, an Isoprene-Derived Criegee Intermediate, with Formic Acid: Experiment and Theory

Methacrolein oxide (MACR-oxide) is a four-carbon, resonance-stabilized Criegee intermediate produced from isoprene ozonolysis, yet its reactivity is not well understood. This study identifies the functionalized hydroperoxide species, 1-hydroperoxy-2-methylallyl formate (HPMAF), generated from the reaction of MACR-oxide with formic acid using multiplexed photoionization mass spectrometry (MPIMS, 298 K = 25 °C, 10 torr = 13.3 hPa). Electronic structure calculations indicate the reaction proceeds via an energetically favorable 1,4-addition mechanism. The formation of HPMAF is observed by the rapid appearance of a fragment ion at m/z 99, consistent with the proposed mechanism and characteristic loss of HO2 upon photoionization of functional hydroperoxides. The identification of HPMAF is confirmed by comparison of the appearance energy of the fragment ion with theoretical predictions of its photoionization threshold. The results are compared to analogous studies on the reaction of formic acid with methyl vinyl ketone oxide (MVK-oxide), the other four-carbon Criegee intermediate in isoprene ozonolysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

On the minimum number of radiation field parameters to specify gas cooling and heating functions

Fast and accurate approximations of gas cooling and heating functions are needed for hydrodynamic galaxy simulations. We use machine learning to analyze atomic gas cooling and heating functions computed by Cloudy in the presence of a generalized incident local radiation field. We characterize the radiation field through binned radiation field intensities instead of the photoionization rates used in our previous work. We find a set of 6 energy bins whose intensities exhibit relatively low correlation. We use these bins as features to train machine learning models to predict Cloudy cooling and heating functions at fixed metallicity. We compare the relative SHapley Additive exPlanation (SHAP) value importance of the features. From the SHAP analysis, we identify a feature subset of 3 energy bins ($0.5-1, 1-4$, and $13-16 \, \mathrm{Ry}$) with the largest importance and train additional models on this subset. We compare the mean squared errors and distribution of errors on both the entire training data table and a randomly selected 20% test set withheld from model training. The machine learning models trained with 3 and 6 bins, as well as 3 and 4 photoionization rates, have comparable accuracy everywhere, with errors $\gtrsim 10$ times smaller than for the interpolation table of Gnedin and Hollon (2012). We conclude that 3 energy bins (or 3 analogous photoionization rates: molecular hydrogen photodissociation, neutral hydrogen HI, and fully ionized carbon CVI) are sufficient to characterize the dependence of the gas cooling and heating functions on our assumed incident radiation field model.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1981

The formation of emission lines in quasars and Seyfert nuclei

The photoionization and heating throughout a quasar emission-line cloud optically thick at the Lyman edge are calculated. Photoionization and collisional ionization from excited states of hydrogen are included, which maintain a substantial electron fraction after the exhaustion of Lyman continuum photons halts ground-state photoionization. Observed values are explained for Ly-alpha/H-beta, H-alpha/H-beta, P-alpha/H-alpha, He I 5876/H-beta, O I 8446/H-alpha, and Mg II 2798/H-beta. The dependence of line strengths on physical conditions is discussed, and plotting Fe II/4570/H-beta versus Balmer continuum/H-beta is suggested. Other observations are also suggested, and the degree of asymmetry is given between the forward and backward emission of lines from a finite slab to make possible the use of comparative line profile studies to elucidate cloud kinematics.

Kwan, J.↗
NASA NTRS1986

The galactic corona

The IUE observations and theories involving the gaseous galactic corona of the Milky Way are reviewed. Observational topics emphasized include results relevant to the z distribution, kinematics, and ionic and elemental abundances of the gas. The theories for the support, ionization, and kinematics of the galactic halo appear to require a merging of the ideas associated with the galactic fountain models and the photoionized halo models. The Si IV found in the galactic halo is likely mostly produced by photoionization while the N V is probably mostly produced by collisional ionization in cooling fountain gas; C IV may represent an intermediate case with important contributions from photoionization and from collisional ionization.

Savage, Blair D.↗
NASA NTRS1987

Electron impact ionization in the vicinity of comets

The solar wind interacts very strongly with the extensive cometary coma, and the various interaction processes are initiated by the ionization of cometary neutrals. The main ionization mechanism far outside the cometary bow shock is photoionization by solar extreme ultraviolet radiation.Electron distributions measured in the vicinity of comets Halley and Giacobini-Zinner by instruments on the VEGA and ICE spacecraft, respectively, are used to calculate electron impact ionization frequencies. Ionization by electrons is of comparable importance to photoionization in the magnetosheaths of Comets Halley and Giacobini-Zinner. The ionization frequency in the inner part of the cometary plasma region of comet Halley is several times greater than the photoionization value. Tables of ionization frequencies as functions of electron temperature are presented for H2O, CO2, CO, O, N2, and H.

Cravens, T. E.↗
NASA NTRS1990

Large scale excitation of the ISM in NGC 1068

Researchers have shown that photoionization by the continuum of the hidden Seyfert I nucleus in NGC 1068 can have a significant effect on the ionization state and energetics of this disk's Interstellar Medium (ISM). Photoionization models with appropriate power law spectra can produce (NII) lambda lambda 6538, 6584/H alpha line ratios of 1.25 for ionization parameters Q approx. 10 (exp -12). However the data indicate large regions where the (NII)/H alpha ratio is 1 to 3. Since the abundances are known to be solar, there must be additional heating sources. Hardening of the incident radiation field by intervening absorption should be able to raise T sub e, thereby raising the (NII)/H alpha ratio. Heating with moderate efficiency by the intense starburst ring should also be a significant factor in raising the temperature of the ISM. The photoionization models with additional heating predict enhanced emission from other forbidden lines including (OII) lambda 3727 and (SII) lambda 6731.

Sokolowski, J.↗
NASA NTRS1989

PAHs molecules and heating of the interstellar gas

Until now it has remained difficult to account for the rather high temperatures seen in many diffuse interstellar clouds. Various heating mechanisms have been considered: photoionization of minor species, ionization of H by cosmic rays, and photoelectric effect on small grains. Yet all these processes are either too weak or efficient under too restricting conditions to balance the observed cooling rates. A major heat source is thus still missing in the thermal balance of the diffuse gas. Using photoionization cross sections measured in the lab, it was shown that in order to balance the observed cooling rates in cold diffuse clouds (T approx. 80 K) the PAHs would have to contain 15 percent of the cosmic abundance of carbon. This value does not contradict the former estimation of 6 percent deduced from the IR emission bands since this latter is to be taken as a lower limit. Further, it was estimated that the contribution to the heating rate due to PAH's in a warm HI cloud, assuming the same PAH abundance as for a cold HI cloud, would represent a significant fraction of the value required to keep the medium in thermal balance. Thus, photoionization of PAHs might well be a major heat source for the cold and warm HI media.

Verstraete, Laurent↗
NASA NTRS1991

New results concerning the Galactic fountain

The time-dependent nonequilibrium thermal and ionization history is traced of hot optically-thin radiatively-cooling gas in a 1D planar steady-state flow model of the Galactic fountain. The calculation of such a flow which neglects photoionization is found to be unable to simultaneously reproduce the observed C IV, Si IV, and N V column densities through Galactic halo gas. It is shown that, when photoionization is taken into account, a fountain flow can match the observations of both UV absorption and emission lines for a range of ionizing fluxes which depends on the characteristic size of the cooling regions within the flow. What levels of the external photoionizing flux, such as that contributed by Galactic starlight, supernova remnants, and the metagalactic radiation background, can produce agreement with observational results are determined. The ionizing radiation emitted by the cooling gas itself is found to be sufficient to cause the flow to match the observed column densities and line emission.

Shapiro, Paul R.↗
NASA NTRS1993

Infrared fine-structure line diagnostics of shrouded active galactic nuclei

Far-infrared spectroscopy of celestial objects will improve dramatically in the coming decade, allowing astronomers to use fine-structure line emission to probe photoionized regions obscured in the optical band by thick clouds of dust. The ultraluminous far-IR galaxies revealed by IRAS, quasar-like in luminosity but smothered in molecular gas, probably conceal either immense starbursts or luminous active nuclei. In both scenarios, these objects ought to produce copious infrared fine-structure emission with several lines comparable to H(beta) in luminosity. This paper shows how these lines, if detected, can be used to determine the electron densities and far-IR obscurations of shrouded photoionized regions and to constrain the shape and ionization parameter of the ionizing spectra. The presence of (Ne V) emission in particular will distinguish shrouded AGN's from shrouded starbursts. Since all active galaxies photoionize at least some surrounding material, these diagnostics can also be applied to active galaxies in general and will aid in studying how an active nucleus interacts with the interstellar medium of its host galaxy.

Voit, G. M.↗
NASA NTRS1994

The Hubble Space Telescope quasar absorption line key project. 6: Properties of the metal-rich systems

We present an analysis of the properties of a sample of 18 metal-rich, low-redshift z(sub abs) much less than z(sub em) absorbers seen in low- and medium-resolution spectra obtained for the Quasar Absorption Line Key Project with the Hubble Space Telescope Faint Object Spectrograph (HST/FOS). For most of the C IV and Lyman-limit systems, observations in the optical wavelength range of the expected associated Mg II absorption are available. As at high redshift (z approximately 2), there are two subclasses of absorbers which are characterized by the presence or absence of MG II absorption. However, some low-redshift Mg II and Fe absorptions originate from regions optically thin to UV ionizing photons and thus, at low redshift, the low-ionization systems do not always trace high opacities, as is the case at high redshift. This implies that the mean ionization state of metal-rich, optically thin absorbing clouds falls with decreasing redshift, which is consistent with the hypothesis that the gas is photoionized by the metagalactic UV background radiation field. Two main constraints are derived from the analysis of the Lyman-limit sample, assuming photoionization models are valid. First, a low opacity to ionizing photons (tau(sub LL) approximately less than 1), as observed for several Mg II-Fe II systems at z approximately 0.5, sets limits on the ionization level of hydrogen, thus on the total hydrogen column density and the heavy element abundances, (Z/H) approximately -0.5 to -0.3. Second, the dimensions of individual Mg II clouds are smaller than at high redshift by a factor 3-10. At z approximately greater than 0.6, the O VI absorption doublet is detected in four of the five z(sub abs) much less than z(sub em) systems for which the O VI wavelength range has been observed, whereas the associated N V doublet is detected in only two cases. This suggests that the presence of a high-ionization O VI phase is a general property of z approximately 0.6-1 absorption systems, as is also probably the case at high redshift. These O VI absorbers can be ionized by the UV metagalactic field if their density is low, nH approximately less than 3 x 10(exp -4)/cc. The O VI phase would then be a homogeneous region of large extent, r approximately greater than 50 kpc. A detailed photoionization model of the z(sub abs) = 0.791 absorber toward PKS 2145+06 confirms the properties derived from the Mg II, C IV, O VI, and Lyman-limit samples. The galaxy causing this extensive metal-line absorption system has been identified, and its possible contribution to the UV ionizing flux does not substantially modify the value of the derived parameters. The heavy element abundances are about half the solar values. The O VI region has a density about 20 times lower than the Mg II clouds and a size of approximately 70 kpc. Alternatively, the high-ionization phase could be collisionally ionized and trace gas associated with a possible group of galaxies at the absorber redshift.

Bergeron, Jacqueline↗
NASA NTRS1994

The highly ionized regions of NGC 6302 and NGC 6537

We present (Ne V) 24.32 micrometer and 3426 A emission-line fluxes for NGC 6302 and NGC 6537. These fluxes along with those of (Ne V) 14.3 micrometer allow us to determine the physical conditions within the highly ionized regions of these nebulae. The electron densities found via the (Ne V) line ratios are similar to those found in studies of the low-ionization regions. However, the electron temperatures determined from the (Ne V) line ratios are much greater than those in the low-ionization regions. However, the electron temperatures determined from the (Ne V) line ratios are much greater than those in the low-ionization regions. We use photoionization models to show that these high derived electron temperatures are inconsistent with the assumption that the nebular ionization is produced solely by radiation from the central star. Much of the intense (Ne V) 3426 A emission from these objects must arise from highly ionized shocked material; a conclusion which is in accord with other evidence. The fact that the (Ne V) infrared lines are less affected by the shock means that we can estimate the relative volumes of the shocked and radiatively excited portions of these nebulae. In the most likely scenario, the volume of the highly ionized shocked region is less than 10% that of the highly ionized region formed by photoionization. We note that under such conditions, infrared emission lines are more useful than optical or UV emission lines for abundance studies because they are less affected by shocks. With appropiate corrections to the optical and UV emission-line fluxes, these nebulae can still be described by photoionization models.

Rowlands, N.↗
NASA NTRS1994

Multiphase gas in quasar absorption-line systems

In the standard model for H I Lyman-limit (LL) quasar absorption-line systems, the absorbing matter is galactic disk and halo gas, heated and photoionized by the metagalactic radiation field produced by active galaxies. In recent Hubble Space Telescope (HST) observations (Reimers et al. 1992; Vogel & Reimers 1993; Reimers & Vogel 1993) of LL systems along the line of sight to the quasar HS 1700+6416, surprisingly high He I/H I ratios and a wide distribution of column densities of C, N, and O ions are deduced from extreme ultraviolet absorption lines. We show that these observations are incompatible with photoionization equilibrium by a single metagalactic ionizing background. We argue that these quasar absorption systems possess a multiphase interstellar medium similar to that of our Galaxy, in which extended hot, collisionally ionized gas is responsible for some or all of the high ionization stages of heavy elements. From the He/H ratios we obtain -4.0 less than or = log U less than or = -3.0, while the CNO ions are consistent with hot gas in collisional ionization equilibrium at log T = 5.3 and (O/H) = -1.6. The supernova rate necessary to produce these heavy elements and maintain the hot-gas energy budget of approximately 10(exp 41.5) ergs/s is approximately 10(exp -2)/yr, similar to that which maintains the 'three-phase' interstellar medium in our own Galaxy. As a consequence of the change in interpretation from photoionized gas to a multiphase medium, the derived heavy-element abundances (e.g., O/C) of these systems are open to question owing to substantial ionization corrections for unseen C V in the hot phase. The metal-line ratios may also lead to erroneous diagnostics of the shape of the metagalactic ionizaing spectrum and the ionizing parameter of the absorbers.

Giroux, Mark L.↗