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Gorczyca, T. W.

Publications and source records attributed to Gorczyca, T. W..

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Inner-shell photoionization of free and confined Mg in the region of the 2p thresholds

In this work, photoionization of the free and confined Mg (Mg@C 60 ) have been calculated in the vicinity of the inner-shell 2p thresholds using R -matrix at the Breit–Pauli R -matrix level with a particular emphasis on the various resonance series leading up to the two lowest inner-shell thresholds and the changes resulting from the confinement. For free Mg, the calculated resonance positions agree well with NIST values, and a number of new resonances are identified. For confined Mg, the calculation was done for various depths of the confining potential well in order to follow the trajectories of the resonances as a function of well depth. The results for the well depth corresponding to Mg@C 60 showed that most of the resonances moved to higher photon energy, as a result of the confinement, but a few moved to lower energies. This phenomenology was found to result from the fact that the 3p, 3d and 4s excitations are trapped by the confining potential well, while the higher excitations were not.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

K-Shell photoabsorption in Si 11+ : Relativistic contributions via Breit-Pauli R-matrix calculations

As a part of the investigation of the entire Si isonuclear sequence for x-ray spectral diagnostics, we focus on the Li-like Si 11+ ion, a stable component that features prominently in x-ray astrophysical spectra. In this work, we perform R-matrix calculations for the photoabsorption cross section of Si 11+ including relativistic contributions via the use of a Breit-Pauli Hamiltonian. Relativistic effects—predominantly spin-orbit splitting of resonances and mass-velocity and one-body Darwin global shifts of energies— are shown to be tractable and of importance for accuracy in x-ray spectral modeling data banks.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Double photoionization of atomic oxygen: Feshbach resonances in the two-electron continuum

In this work, we describe a joint experimental and theoretical investigation on oxygen double photoionization—the emission of two electrons from atomic oxygen following single photon absorption. High-resolution experimental measurements were performed at the Advanced Light Source, revealing sharp resonance structure superimposed on the more familiar Wannier-like, nearly-linear background. These resonance features are attributed to ionization-plus-excitation Feshbach resonances embedded in the double ionization continuum, doubly-excited states that lie above the double-ionization threshold. Such features are absent in the double photoionization cross section of He, or other quasi-two-electron systems, for which the doubly-ionized atomic core remains inert. For a corresponding theoretical analysis, the R-matrix with pseudostates (RMPS) method was invoked by calculating final-state, two-electron resonances-plus-continua wavefunctions and corresponding single-photon absorption cross sections. Overall agreement is found in the direct, background double photoionization cross section. However, the RMPS method, using a small basis due to practical computational limitations, was unable to reproduce quantitatively the smooth background or the sharper resonance features observed in the measurements, showing instead large-scale oscillations about the experimental background, and characteristic pseudoresonance jitter, associated with an insufficient convergence of the pseudostate representation to the true two-electron infinite series of Feshbach resonances embedded in the two-electron continuum. The prominent resonance structure observed highlights the need to consider multiple excitation processes in atoms more complex than He or quasi-two-electron systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Photoionization of open-shell nitrogen confined in C 60

Here, endofullerene photoionization of open-shell N@C 60 is investigated using a coupled-channel, correlated R-matrix approach with additional modifications for a finite spherical-shell fullerene potential. Particular focus is on the initial-state dependence of the photoionization cross section. Comparisons show significant differences between the 1s 2 2s 2 2p 3 ( 4 S) initial state and the metastable 2 D and 2 P states, as well as strong confinement oscillations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Outer-shell photodetachment of Li - near inner-shell thresholds

The effect of inner-shell photodetachment channels on outer-shell photodetachment is investigated using the R-matrix method. The simplest multishell closed-shell negative ion, Li - , is examined near the 1s detachment threshold and the results show that the interchannel coupling significantly alters the shapes and magnitudes of the valence photodetachment cross sections in this energy region.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Bootstrapping dielectronic recombination from second-row elements and the orion nebula

Dielectronic recombination (DR) is the dominant recombination process for most heavy elements in photoionized clouds. Accurate DR rates for a species can be predicted when the positions of autoionizing states are known. Unfortunately such data are not available for most third- and higher-row elements. This introduces an uncertainty that is especially acute for photoionized clouds, where the low temperatures mean that DR occurs energetically through very low-lying autoionizing states. This paper discusses S{sup 2+} → S{sup +} DR, the process that is largely responsible for establishing the [S iii]/[S ii] ratio in nebulae. We derive an empirical rate coefficient using a novel method for second-row ions, which do have accurate data. Photoionization models are used to reproduce the [O iii]/[O ii]/[O i]/[Ne iii] intensity ratios in central regions of the Orion Nebula. O and Ne have accurate atomic data and can be used to derive an empirical S{sup 2+} → S{sup +} DR rate coefficient at ∼10{sup 4} K. We present new calculations of the DR rate coefficient for S{sup 2+} → S{sup +} and quantify how uncertainties in the autoionizing level positions affect it. The empirical and theoretical results are combined and we derive a simple fit to the resulting rate coefficient at all temperatures for incorporation into spectral synthesis codes. This method can be used to derive empirical DR rates for other ions, provided that good observations of several stages of ionization of O and Ne are available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

K-SHELL PHOTOABSORPTION OF MAGNESIUM IONS

X-ray photoabsorption cross sections have been computed for all magnesium ions with three or more electrons using the R-matrix method. A comparison with other available data for Mg II-Mg X shows good qualitative agreement in the resultant resonance shapes. However, for the lower ionization stages, and for singly ionized Mg II in particular, the previous R-matrix results overestimate the K-edge position due to the neglect of important orbital relaxation effects, and a global shift downward in photon energy of those cross sections is therefore warranted. We have found that the cross sections for Mg I and Mg II are further complicated by the M-shell (n = 3) occupancy. As a result, the treatment of spectator Auger decay of 1s → np resonances using a method based on multichannel quantum defect theory and an optical potential becomes problematic, making it necessary to implement an alternative, approximate treatment of Auger decay for neutral Mg I. The new cross sections are used to fit the Mg K edge in XMM-Newton spectra of the low-mass X-ray binary GS 1826-238, where most of the interstellar Mg is found to be in ionized form.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

A comprehensive X-ray absorption model for atomic oxygen

An analytical formula is developed to accurately represent the photoabsorption cross section of O I for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects, that accurately predict the absorption oscillator strengths below threshold and merge consistently and continuously to the above-threshold cross section. Further, minor adjustments are made to the threshold energies in order to reliably align the atomic Rydberg resonances after consideration of both experimental and observed line positions. At energies far below or above the K-edge region, the formulation is based on both outer- and inner-shell direct photoionization, including significant shake-up and shake-off processes that result in photoionization-excitation and double-photoionization contributions to the total cross section. The ultimate purpose for developing a definitive model for oxygen absorption is to resolve standing discrepancies between the astronomically observed and laboratory-measured line positions, and between the inferred atomic and molecular oxygen abundances in the interstellar medium from XSTAR and SPEX spectral models.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2013

A Comprehensive X-Ray Absorption Model for Atomic Oxygen

An analytical formula is developed to accurately represent the photoabsorption cross section of atomic Oxygen for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects, that accurately predict the absorption oscillator strengths below threshold and merge consistently and continuously to the above-threshold cross section. Further, minor adjustments are made to the threshold energies in order to reliably align the atomic Rydberg resonances after consideration of both experimental and observed line positions. At energies far below or above the K-edge region, the formulation is based on both outer- and inner-shell direct photoionization, including significant shake-up and shake-off processes that result in photoionization-excitation and double-photoionization contributions to the total cross section. The ultimate purpose for developing a definitive model for oxygen absorption is to resolve standing discrepancies between the astronomically observed and laboratory-measured line positions, and between the inferred atomic and molecular oxygen abundances in the interstellar medium from XSTAR and SPEX spectral models.

supernova remnants↗
DOE OSTI2013

SUPPRESSION OF DIELECTRONIC RECOMBINATION DUE TO FINITE DENSITY EFFECTS

We have developed a general model for determining density-dependent effective dielectronic recombination (DR) rate coefficients in order to explore finite-density effects on the ionization balance of plasmas. Our model consists of multiplying by a suppression factor those highly-accurate total zero-density DR rate coefficients which have been produced from state-of-the-art theoretical calculations and which have been benchmarked by experiment. The suppression factor is based upon earlier detailed collision-radiative calculations which were made for a wide range of ions at various densities and temperatures, but used a simplified treatment of DR. A general suppression formula is then developed as a function of isoelectronic sequence, charge, density, and temperature. These density-dependent effective DR rate coefficients are then used in the plasma simulation code Cloudy to compute ionization balance curves for both collisionally ionized and photoionized plasmas at very low (n{sub e} = 1 cm{sup -3}) and finite (n{sub e} = 10{sup 10} cm{sup -3}) densities. We find that the denser case is significantly more ionized due to suppression of DR, warranting further studies of density effects on DR by detailed collisional-radiative calculations which utilize state-of-the-art partial DR rate coefficients. This is expected to impact the predictions of the ionization balance in denser cosmic gases such as those found in nova and supernova shells, accretion disks, and the broad emission line regions in active galactic nuclei.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2006

Collisional Ionization Equilibrium for Optically Thin Plasmas

Reliably interpreting spectra from electron-ionized cosmic plasmas requires accurate ionization balance calculations for the plasma in question. However, much of the atomic data needed for these calculations have not been generated using modern theoretical methods and their reliability are often highly suspect. We have utilized state-of-the-art calculations of dielectronic recombination (DR) rate coefficients for the hydrogenic through Na-like ions of all elements from He to Zn. We have also utilized state-of-the-art radiative recombination (RR) rate coefficient calculations for the bare through Na-like ions of all elements from H to Zn. Using our data and the recommended electron impact ionization data of Mazzotta et al. (1998), we have calculated improved collisional ionization equilibrium calculations. We compare our calculated fractional ionic abundances using these data with those presented by Mazzotta et al. (1998) for all elements from H to Ni, and with the fractional abundances derived from the modern DR and RR calculations of Gu (2003a,b, 2004) for Mg, Si, S, Ar, Ca, Fe, and Ni.

Bryans, P.↗
NASA NTRS2006

Calculation of Atomic Data for NASA Missions

The interpretation of cosmic spectra relies on a vast sea of atomic data which are not readily obtainable from analytic expressions or simple calculations. Rather, their evaluation typically requires state-of-the-art atomic physics calculations, with the inclusion of weaker effects (spin-orbit and configuration interactions, relaxation, Auger broadening, etc.), to achieve the level of accuracy needed for use by astrophysicists. Our NASA-supported research program is focused on calculating data for three important atomic processes, 1) dielectronic recombination (DR), 2) inner-shell photoabsorption, and 3) fluorescence and Auger decay of inner-shell vacancy states. Some additional details and examples of our recent findings are given.

Gorczyca, T. W.↗
NASA NTRS2005

K-shell Photoabsorption of Oxygen Ions

The high spectral resolutions of the Chandra and XMM-Newton X-ray observatories have unveiled the useful diagnostic possibilities of oxygen K absorption. To mention a few, strong O VII and O VIII edges are almost ubiquitous in the spectra of Seyfert 1 galaxies which have been used by Lee et al. (2001) to predict of a warm dust absorber along the line of sight; although this conclusion has been criticized in the light of a data reanalysis (SA0 et al. 2003), Steenbrugge et al. (2003) have detected inner-shell transitions of O III-O VI in the spectrum of NGC 5548 that point to a warm absorber that spans three orders of magnitude in ionization parameter. Moreover, Behar et al. (2003) have stressed that, in the case of both Seyfert 1 and Seyfert 2 galaxies, a broad range of oxygen charge states are usually observed along the line of sight that must be fitted simultaneously, and may imply strong density gradients of 2-4 orders of magnitude over short distances.

Garcia, J.↗