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At least 253 records · Page 14

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DOE OSTI2022

On the choice of reference orbitals for linear-response calculations of solution-phase K-edge X-ray absorption spectra

The simplest response theory methods for computing vertical excitation spectra in condensed-phase are configuration interaction with single excitations (CIS) and linear-response time-dependent density functional theory (TDDFT) within the Tamm–Dancoff approximation. In applications to X-ray absorption spectroscopy (XAS), methods like CIS and TDDFT that codify only single excitations into the wave function are prone to catastrophic errors in main-edge and post-edge features whose shapes act as a crucial fingerprint in structural analyses of liquids. Here, we show that these errors manifest primarily due to a lack of orbital relaxation in conventional linear-response theories and that core-ionized (n - 1-electron) references, like those of electron-affinity TDDFT, can eliminate the errors in the spectral profile, even in the highest-energy parts of the post-edge. Crucially, we find that single excitations atop core-ionized references are sufficient to elucidate liquid-phase XAS spectra with semi-quantitative accuracy, opening the door for methods like electron-affinity CIS/TDDFT to be used as efficient alternatives to higher-order wave function approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Impact of a minority relativistic electron tail interacting with a thermal plasma containing high-atomic-number impurities

A minority relativistic electron component can arise in both laboratory and naturally-occurring plasmas. In the presence of high-atomic-number ion species, the ion charge state distribution at low bulk electron temperature can be dominated by relativistic electrons, even though their density is orders of magnitude lower. This is due to the relativistic enhancement of the collisional excitation and ionization cross sections. The resulting charge state effect can dramatically impact the radiative power loss rate and the related Bethe stopping power of relativistic electrons in a dilute plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Spectroscopic diagnostics of high-temperature plasma in stellar coronae using Fe XXIV-XXIV K-shell lines with XRISM

The RS CVn type binary star GT Muscae was observed during its quiescence using the Resolve X-ray microcalorimeter spectrometer onboard XRISM. The main and satellite lines of the Fe XXIV-XXIV K-shell transitions were resolved for the first time from stellar sources. We conducted line ratio analysis to investigate any deviations from collisional ionization equilibrium and Maxwell electron energy distribution with a single temperature. By using five combinations of direct excitation lines and dielectronic recombination satellite lines in three line complexes (Fe He$\alpha$, Ly$\alpha$, and He$\beta$), we found that the plasma is well characterized by two-temperature thermal plasmas with temperatures of 1.7 and 4.3 keV, which is consistent with thermal broadening of Fe xxv, and the broad-band fitting results in the 1.7–10 keV band. Other forms of deviation from a single-temperature plasma, such as different ionization and electron temperatures or the $\kappa$ distribution for the electron energy distributions, are not favored, which is reasonable for stellar coronae at quiescence. This study demonstrates the utility of the Fe K-shell line ratio diagnostics to probe plasma conditions using X-ray microcalorimeters.

X-rays: stars↗

NASA NTRS1993

Total Electron Scattering and Electronic State Excitations Cross Sections for O_2, CO, and CH_4

Available electron collision cross section data concerning total and elastic scattering, vibrationalexcitation, and ionization for O_2, CO, and CH_4 have been critically reviewed, and a set of crosssections for modeling of planetary atmospheric behavior is recommended. Utilizing theserecommended cross sections, we derived total electronic state excitation cross sections and upperlimits for dissociation cross sections, which in the case of CH_4 should very closely equal the actualdissociation cross section.

Kanik, I.↗

NASA NTRS1994

Far Outer Galaxy H II Regions

We have made a multifrequency (6, 3.6, and 2 cm), high-resolution (3"-6"), radio continuum survey of IRAS selected sources from the catalogue of Wouterloot & Brand (1989) to search for and study H II regions in the far outer Galaxy. We identified 31 sources in this catalog with well determined galactocentric distances, and with R approx.. greater than 15 kpc and L(sub FIR) approx.greater than 10(exp 4) solar luminosity, indicating the presence of high-mass star-formation. We have observed 11 of these sources with the Very Large Array (VLA). We observed the sources at 6 and 2 cm using "scaled arrays", making possible a direct and reliable comparison of the data at these two wavelengths for the determination of spectral indices. We detected a total of 12 radio sources, of which 10 have spectral indices consistent with optically-thin free-free emission from H II regions. Combined with previous VLA observations by other investigators, we have data on a total of 15 H II regions at galactocentric distances of 15 to 18.2kpc, among the most remote H II regions found in our Galaxy. The sizes of the H II regions range from approx. less than 0.10 to 2.3 pc. Using the measured fluxes and sizes, we determine the electron densities, emission measures, and excitation parameters of the H II regions, as well as the fluxes of Lyman continuum photons needed to keep the nebulae ionized. The sizes and electron densities are consistent with most of the sources detected in this survey being compact or ultracompact H II regions. Seven of the fifteen H II regions have sizes approx. less than 0.20 pc. Assuming simple pressure-driven expansion of the H II regions, these sizes indicate ages approx. less than 5 x 10(exp 4) yr, or only 1% of the lifetime of an O star, which implies an unlikely overabundance of O stars in the outer Galaxy. Thus, the large number of compact H II regions suggests that the time these regions spend in a compact phase must be much longer than their dynamical expansion times. Five of the fifteen H II regions have cometary shapes; the remainder are spherical or unresolved. Comparison of the radio continuum data with molecular line maps suggests that the cometary shape of the two H II regions in S 127 may be due to pressure confinement of the expanding ionized gas, as in the "blister" or "champagne flow" models of H II regions. Comparison of the radio continuum data with the IRAS far-infrared data indicates that the five most luminous H II regions are consistent with a single 0 or B star exciting a dust-free H II region. Subject headings: stars: formation - ISM: H II regions - ISM: individual objects: S 127 radio continuum: interstellar

Rudolph, A. L.↗

NASA NTRS1994

Recombination of H(3+) and D(3+) ions with electrons

Flowing-afterglow measurements in decaying H3(+) or D3(+) plasmas suggest that de-ionization does not occur by simple binary recombination of a single ion species. We find that vibrational excitation of the ions fails to provide an explanation for the effect, contrary to an earlier suggestion. Instead, we suggest that collisional stabilization of H3** Rydberg molecules by ambient electrons introduces an additional dependence on electron density. The proposed mechanism would permit plasma de-ionization to occur without the need for dissociative recombination by the mechanism of potential-surface crossings.

Johnsen, R.↗

NASA NTRS1990

On the theory of CIV

The critical ionization velocity (CIV) phenomenon involves the transfer of energy from neutrals moving relative to a plasma to electrons. Three mechanisms are discussed and illustrated with numerical simulations. If the elastic electron neutral collision frequency is large (comparable to the electron cyclotron frequency) the electrons can gain enough energy from the neutrals to ionize them. Newly created ions form beams in the plasma which are unstable to lower hybrid waves propagating obliquely to the magnetic field. These waves have an electric field component parallel to the background magnetic field which can accelerate electrons. However, the efficiency of this heating is significantly reduced by electromagnetic effects which occur when the relative velocity exceeds the Alfven speed or when the plasma beta is large. A third mechanism involves the E x B drift of electrons in the secondary electric field due to charge separation at the front of a neutral gas cloud. This E field is opposite to the neutral gas velocity and can be much larger than the polarization field. The electron drift excites the modified two-stream instability which causes rapid electron heating and thus ionization in the front.

Goertz, C. K.↗

DOE OSTI2021

Low-dose high-resolution $\mathrm{TOF}$-$\mathrm{PET}$ using ionization-activated multi-state low-$\mathrm{Z}$ detector media

We propose PET scanners using low atomic number media that undergo a persistent local change of state along the paths of the Compton recoil electrons. Measurement of the individual scattering locations and angles, deposited energies, and recoil electron directions allows using the kinematical constraints of the 2-body Compton scattering process to perform a statistical time-ordering of the scatterings, with a high probability of precisely identifying where the gamma first interacted in the detector. In these cases the Line-of-Response is measured with high resolution, determined by the underlying physics processes and not the detector segmentation. There are multiple such media that act through different mechanisms. As an example in which the change of state is quantum-mechanical through a change in molecular configuration, rather than thermodynamic, as in a bubble chamber, we present simulations of a two-state photoswitchable organic dye, a ‘Switchillator’, that is activated to a fluorescent-capable state by the ionization of the recoil electrons. The activated state is persistent, and can be optically excited multiple times to image individual activated molecules. Energy resolution is provided by counting the activated molecules. Location along the LOR is implemented by large-area time-of-flight MCP-PMT photodetectors with single photon time resolution in the tens of ps and sub-mm spatial resolution. Simulations indicate a large reduction of dose.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1977

Theory of inelastic ion-atom scattering at low and intermediate energies

Ab initio calculations are presented of inelastic energy loss and ionization phenomena associated with Ar(+)-Ar collisions at small distances of closest approach and for laboratory collision energies ranging from several keV to several hundred keV. Outer-shell excitations are handled statistically; inner-shell excitations are calculated from the viewpoint of quasidiabatic molecular orbital promotion. Auger electron yield, average state of ionization, and average inelastic energy loss are calculated per collision as a function of distance of closest approach of the collision partners for several laboratory collision energies. Average charge-state probabilities per collision partner are calculated as a function of the average inelastic energy loss per atom. It is shown that the structure in the data is due to the underlying structure in the inner-shell independent-electron quasimolecular promotion probabilities.

Schmid, G. B.↗

DOE OSTI2024

Above-threshold ionization at laser intensity greater than 10 20 W / cm 2

Here we present experimental observation of above-threshold ionization (ATI) electrons produced by ionization of the neon K shell in a laser field where intensity exceeds 10 20 W/cm 2 . An array of plastic scintillating calorimeter detectors was used to measure the high-energy electrons at four angles in the laser forward direction. Coarse energy resolution was obtained using aluminum filters of several thicknesses to block lower-energy electrons. A threshold intensity around 2×10 20 W/cm 2 is observed for production of energetic ATI electrons in the laser forward direction, with maximum electron energy exceeding 10 MeV. L-shell electrons with energies <1.4 MeV are scattered farther forward along the laser direction than expected. We present comparisons of the measured total electron energies to the predictions of Monte Carlo models employing the ADK-PPT ionization model and the Augst barrier suppression ionization model.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1982

IUE observations of proto-planetary and variable planetary nebulae. I - V1016 Cygni, HM Sagittae, and HBV 475. II - A search for variability in IC 4997 and NGC 6905

The IUE satellite has undertaken UV observations of the proto-planetary nebulae V1016 Cyg, HM Sge, and HBV 475, yielding emission line fluxes, line ratios, line profiles, electron densities, and distances from these objects. While levels of increasing excitation and ionization as a function of time are shown by the data for the first two nebulae, the trend for HBV 475 is found to lead in the opposite direction. The formation of a shell is suggested by dramatic changes in the HM Sge UV line profiles over the last four years, including the disappearance of W-R features and the incipient splitting of the semi-forbidden C III 1909 A line. An additional IUE search for UV variability in the planetary nebulae IC 4997 and NGC 6905 has yielded emission line fluxes, line ratios and profiles, and central star temperatures, as well as stratification effects data for several ions in NGC 6905

Feibelman, W. A.↗

NASA NTRS1982

Io: Escape and ionization of atmospheric gases

The model for the Io oxygen cloud was improved and is now capable of calculating the two dimensional sky plane intensity for the 6300A, 1304A and 880A lines, where volume excitation and ionization rates are determined by impact collisions with Io plasma torus electrons. These three emission lines are those for which observations were performed by ground based, rocket, Earth orbiting satellites and Voyager spacecraft nstruments. Comparison of model results with observations at 6300A suggests an isotropic oxygen flux from Io of about (1.5 to 3.0) x 10 to the 9th power atoms cm/sec or an overall source rate of (0.6 to 1.2) x 10 to the 27th power atoms/sec. A model for the expected but yet undetected Io sulfur cloud was also developed and very preliminary results are discussed. Quantitative analysis of the Io sodium cloud focused upon the initial task of acquiring and preliminary evaluation of sodium cloud and Io plasma torus data.

Smyth, W. H.↗

NASA NTRS1983

Io escape and ionization of atmospheric gases

Exploratory model calculations for the Io atomic oxygen cloud have provided two-dimensional sky-plane intensities for the 6300 A, 1304 A and 880 A lines, where volume excitation and ionization rates are determined by impact collisions with Io plasma torus electrons. Comparison of model results with observations at 6300 A suggests an isotropic oxygen flux from Io of about 1.5x109 atoms 1 sq cm/sec. The effects of including a neutral sulfur cloud and also of including charge exchange reactions between plasma torus ions and neutral OI and SI were evaluated to be significant and were roughly estimated to increase the required oxygen flux to 1.2 x 10 to the 10th atoms/sq cm/sec. In addition, increases in the estimates for the ion loading, cloud mass loss, plasma mass loading and ion energy input rates were also made. Model calculations for an Io sulfur cloud, excluding charge exchange reactions but assuming an SI flux of 7.5 x 10 to the 8th atoms/sq cm/sec (i.e., half of the oxygen flux), were also performed and provided sky plane intensities for a number of visible and IR emission lines.

Smyth, W. H.↗

NASA NTRS1987

The precipitation of energetic heavy ions into the upper atmosphere of Jupiter

Evidence for auroral particle precipitation at Jupiter was provided by the ultraviolet spectrometers onboard the Voyagers 1 and 2 spacecraft and by the International Ultraviolet Explorer (IUE). Magnetospheric measurements made by instruments onboard the Voyager spacecraft show that energetic sulfur and oxygen ions are precipitating into the upper atmosphere of Jupiter. A theoretical model has been constructed describing the interaction of precipitating oxygen with the Jovian atmosphere. The auroral energy is deposited in the atmosphere by means of ionization, excitation, and dissociation and heating of the atmospheric gas. Energetic ion and electron precipitation are shown to have similar effects on the atmosphere and ionosphere of Jupiter.

Horanyi, M.↗

DOE OSTI2026

Degenerate coupled-cluster theory

A size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate Slater-determinant references with any numbers of α- and β-spin electrons, any patterns of orbital occupancy, any spin multiplicities, and any spatial symmetries. For a nondegenerate reference, it reduces to the single-reference coupled-cluster ansatz. For a degenerate multireference, it is a natural coupled-cluster extension of degenerate Møller–Plesset perturbation (ΔMP) theory. For ionized and electron-attached references, it is a coupled-cluster Green’s function, although the present theory is convergent toward the full-configuration-interaction limits, while the Feynman–Dyson many-body Green’s function (MBGF) theory generally is not. Its single-excitation instance is a projection Hartree–Fock theory as per the Thouless theorem, which may be useful for core ionizations, high-spin states, and possibly electron affinities. Additionally, a new multireference coupled-cluster theory for a general model space is developed. This quasidegenerate coupled-cluster (QCC) theory is exactly converging, but not black-box, and intended for strong correlation. Determinant-based, general-order algorithms of ΔCC and QCC theories are implemented and compared with configuration-interaction (CI) and equation-of-motion coupled-cluster (EOM-CC) theories through octuple excitations and with ΔMP and MBGF theories up to the nineteenth order. An algebraic, optimal-scaling algorithm of the ΔCC theory is computer-synthesized at the levels of single excitations (ΔCCS) and of single and double excitations (ΔCCSD). As a result, the order of performance is QCC ≈ ΔCC > EOM-CC > CI at the same order or QCC ≈ ΔCC > ΔMP > MBGF at the same cost scaling.

Hirata, So [University of Illinois at Urbana-Champ↗

NASA NTRS1972

Calculation of electron energy flux distributions in noble gases.

The electron flux spectrum has been calculated over the entire range from delta-ray energies to ionization-potential energies. Estimates based on the Born approximation indicate that electron-gas atom elastic losses can be neglected. Gryzinski's (1965) classical cross sections show that electron-thermalized electron interactions can be ignored. Under those conditions the energy degradation is primarily due to the excitation and ionization of background gas.

Lo, R.↗

DOE OSTI2024

Predissociation-based measurements of bond dissociation energies: US 2 , OUS, and USe

The uranium-containing molecules US 2 , OUS, and USe have been investigated using a pulsed laser ablation supersonic beam molecular source with time-of-flight mass spectrometric detection. Spectra have been recorded using the resonant two-photon ionization method over the spectroscopic range from 277 to 238 nm. These species have a myriad of excited electronic states in this spectroscopic region, leading to spectra that are highly congested and appear quasicontinuous. Sharp predissociation thresholds are observed, allowing precise bond dissociation energies to be measured. In the case of the triatomic molecules, it was necessary to use one laser for excitation and a delayed laser for ionization in order to observe a sharp predissociation threshold that allowed a precise bond dissociation energy to be measured. The resulting thermochemical values are D 0 (SU-S) = 4.910 ± 0.003 eV, D 0 (OU-S) = 5.035 ± 0.004 eV, and D 0 (USe) = 4.609 ± 0.009 eV. These results provide the first measurement of D 0 (USe) and reduce the error limits in the previous values of D 0 (SU-S) and D 0 (OU-S) by a factor of more than 70.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Probing Electronic Coherence between Core-Level Vacancies at Different Atomic Sites

The detailed understanding of electronic coherence in quantum systems requires measurements on the attosecond timescale. Attosecond x-ray pulses enable the study of electronic coherence in core-excited molecular systems. Here we report on the coherent motion of electrons in the 1,1-difluoroethylene ion following ionization of the K shell of the two nonequivalent carbon sites with a subfemtosecond x-ray pulse. Using the angular streaking technique to track the Auger-Meitner decay, we observe temporal modulations of the emission, indicating the electronic coherence of the core-excited ionic states, and extract a 6.5 ± 0.8 fs average lifetime of the core-level vacancies. A quantum-mechanical model is employed to interpret the measurement, and we find the observed temporal modulations are independent of charge density oscillations. This work opens a new regime of coherent electronic motion, beyond charge migration, where electronic coherence manifests in the nonlocal quantum correlation between atomic sites while charge density oscillation is absent. Our results broaden the landscape of electronic coherence in molecular systems. Published by the American Physical Society 2025

Wang, Jun (ORCID:000000031962895X)↗