The computation of partition functions and thermochemistry data for atomic, ionic, diatomic, and polyatomic species
Computation of specific free energy and enthalpy for atomic, diatomic, and polyatomic species from partition functions
Horton, T. E.↗
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Atomic and molecular data for space astronomy - Needs, analysis, and availability; 21st IAU General Assembly, Buenos Aires, Argentina, July 23-Aug. 1, 1991, Selected Papers
The present volume on atomic and molecular spectroscopic data for space astrophysics discusses scientific problems and laboratory data needs associated with the Hubble Space Telescope, atomic data needed for far ultraviolet astronomy with HUT and FUSE and for analysis of EUV and X-ray spectra, and data for observations of interstellar medium with the Hubble Space Telescope. Attention is also given to atomic and molecular data for analysis of IR spectra from ISO and SIRTF, atomic data from the opacity project, sources of atomic spectroscopic data for astrophysics, and summary of current molecular data bases.
Smith, Peter L.↗
Using Hydrogen and Chlorine on Si(111) to Store Data
The interaction of a pyridine molecule with H and Cl atoms on a Si(111) surface is studied using a cluster model in conjunction with the B3LYP/6-3 1G level of theory. Regardless of the type of the neighboring atoms, the interaction of the pyridine with a hydrogen atom is very different from its interaction a chlorine atom. This system is discussed in terms of our atomic data storage proposal.
Bauschlicher, Charles W., Jr.↗
CHIANTI-An Atomic Database for Emission Lines. XV. Version 9, Improvements for the X-Ray Satellite Lines
CHIANTI contains a large quantity of atomic data for the analysis of astrophysical spectra. Programs are available in IDL and Python to perform calculation of the expected emergent spectrum from these sources. The database includes atomic energy levels, wavelengths, radiative transition probabilities, rate coefficients for collisional excitation, ionization, and recombination, as well as data to calculate free–free, free–bound, and two-photon continuum emission. In Version 9, we improve the modeling of the satellite lines at X-ray wavelengths by explicitly including autoionization and dielectronic recombination processes in the calculation of level populations for select members of the lithium isoelectronic sequence and Fe XVIII–XXIII. In addition, existing data sets are updated, new ions are added, and new total recombination rates for several Fe ions are included. All data and IDL programs are freely available at http://www.chiantidatabase.org or through SolarSoft, and the Python code ChiantiPy is also freely available at https://github.com/chianti-atomic/ChiantiPy.
X-rays (general)↗
Systematic Comparison of Photoionized Plasma Codes with Application to Spectroscopic Studies of AGN in X-Rays
Atomic data and plasma models play a crucial role in the diagnosis and interpretation of astrophysical spectra, thus influencing our understanding of the Universe. In this investigation we present a systematic comparison of the leading photoionization codes to determine how much their intrinsic differences impact X-ray spectroscopic studies of hot plasmas in photoionization equilibrium. We carry out our computations using the Cloudy, SPEX, and XSTAR photoionization codes, and compare their derived thermal and ionization states for various ionizing spectral energy distributions. We examine the resulting absorption-line spectra from these codes for the case of ionized outflows in active galactic nuclei. By comparing the ionic abundances as a function of ionization parameter, we find that on average there is about 30 deviation between the codes in where ionic abundances peak. For H-like to B-like sequence ions alone, this deviation in is smaller at about 10 on average. The comparison of the absorption-line spectra in the X-ray band shows that there is on average about 30 deviation between the codes in the optical depth of the lines produced at log 1 to 2, reducing to about 20 deviation at log 3. We also simulate spectra of the ionized outflows with the current and upcoming high-resolution X-ray spectrometers, on board XMM-Newton, Chandra, Hitomi, and Athena. From these simulations we obtain the deviation on the best-fit model parameters, arising from the use of different photoionization codes, which is about 10 to40. We compare the modeling uncertainties with the observational uncertainties from the simulations. The results highlight the importance of continuous development and enhancement of photoionization codes for the upcoming era of X-ray astronomy with Athena.
plasmas – atomic processes – atomic data – t↗
High-resolution Laboratory Measurements of K-shell X-ray Line Polarization and Excitation Cross Sections in Helium-like S XV Ions
We report measurements of electron-impact excitation cross sections for the strong K-shell n = 2 -> 1 transitions in S XV, using the LLNL EBIT-I electron beam ion trap, two crystal spectrometers, and the EBIT Calorimeter Spectrometer. The cross sections are determined by direct normalization to the well-known cross sections of radiative electron capture, measured simultaneously. Using contemporaneous polarization measurements with the two crystal spectrometers, whose dispersion planes are oriented parallel and perpendicular to the electron beam direction, the polarization of the direct excitation line emission is determined, and in turn the isotropic total cross sections are extracted. We further experimentally investigate various line-formation mechanisms, finding that radiative cascades and collisional inner-shell ionization dominate the degree of linear polarization and total line emission cross sections of the forbidden line, z.
atomic data↗
Laboratory studies in ultraviolet solar physics
The research activity comprised the measurement of basic atomic processes and parameters which relate directly to the interpretation of solar ultraviolet observations and to the development of comprehensive models of the component structures of the solar atmosphere. The research was specifically directed towards providing the relevant atomic data needed to perform and to improve solar diagnostic techniques which probe active and quiet portions of the solar chromosphere, the transition zone, the inner corona, and the solar wind acceleration regions of the extended corona. The accuracy with which the physical conditions in these structures can be determined depends directly on the accuracy and completeness of the atomic and molecular data. These laboratory data are used to support the analysis programs of past and current solar observations (e.g., the Orbiting solar Observatories, the Solar Maximum Mission, the Skylab Apollo Telescope Mount, and the Naval Research Laboratory's rocket-borne High Resolution Telescope and Spectrograph). In addition, we attempted to anticipate the needs of future space-borne solar studies such as from the joint ESA/NASA Solar and Heliospheric Observatory (SOHO) spacecraft. Our laboratory activities stressed two categories of study: (1) the measurement of absolute rate coefficients for dielectronic recombination and electron impact excitation; and (2) the measurement of atomic transition probabilities for solar density diagnostics. A brief summary of the research activity is provided.
Parkinson, W. H.↗
The Prospective Search for Highly Ionized Technetium in Hot (pre-) White Dwarfs
The discovery of technetium (Tc) in the atmospheres of red giants by Merrill (1952, ApJ, 116, 21) constituted convincing proof that s-process nucleosynthesis is indeed occurring in evolved stars. In principle, Tc should still be present in the atmospheres of hot post-AGB stars and (pre-) white dwarfs although, due to radioactive decay, it should be present in decreasing quantities along post-AGB evolution. The recent discovery of a large number of trans-iron group elements in hot white dwarfs with atomic numbers in the range A = 30-56 (Zn to Ba) raises the prospect that Tc (A = 43) may also be detected. However, this is currently not feasible because no atomic data exist for ionization stages beyond Tc ii. As an initial step, we calculated atomic energy levels and oscillator strengths of Tc iv-vi and used these data to compute non-local thermodynamic equilibrium (NLTE) model atmospheres to estimate at which minimum abundance level Tc could be detected. We show that Tc lines can be found in ultraviolet spectra of hot white dwarfs provided Tc is as abundant as other detected trans-Fe elements. We find that radiative levitation can keep Tc in large, easily detectable quantities in the atmosphere. A direct identification of Tc lines is still not feasible because wavelength positions cannot be computed with necessary precision. Laboratory measurements are necessary to overcome this problem. Our results suggest that such efforts are beneficial to the astrophysical community.
prospective↗
Spectroscopic Determination of the Physical Conditions in Hot, Optically Thin Sources
This annual report covers the period from Oct 1, 2000 to Sep 30, 2001. The Astrophysics Plasma Emission Code and Database (APEC/APED), developed in part under this grant, have been upgraded to Version 1.1 and are now beginning to be used outside our research group in applications to X-ray spectral data from Chandra and XMM-Newton. These models represent the best theoretical data currently available and are reasonably complete below about 30 angstroms. Stellar coronae are being used to benchmark the atomic data in APED as part of the Emission Line Project. Initial results suggest that the models for most of the strongest lines are in good agreement with the observations, including the H-like and He-like emission from dominant elements and the Fe L shell emission, both near 1 keV and in the extreme ultraviolet near 100 eV. At this point in time, we define 'good agreement' at the level of accuracy expected from the atomic physics, approximately 20-30%. In order to benchmark the spectral models beyond the canonical theoretical accuracy, we are working closely with the Chandra gratings calibration group to ensure that we are using the optimal calibration, primarily effective areas and line response functions.
Brickhouse, N.↗
Element Abundance Ratios in the Quiet Sun Transition Region
Element abundance ratios of magnesium to neon (Mg/Ne) and neon to oxygen (Ne/O) in the transition region of the quiet Sun have been derived by re-assessing previously published data from the Coronal Diagnostic Spectrometer on board the Solar and Heliospheric Observatory in the light of new atomic data. The quiet Sun Mg/Ne ratio is important for assessing the effect of magnetic activity on the mechanism of the first ionization potential (FIP) effect, while the Ne/O ratio can be used to infer the solar photospheric abundance of neon, which cannot be measured directly. The average Mg/Ne ratio is found to be 0.52+/-0.11, which applies over the temperature region 0.2-0.7MK, and is consistent with the earlier study. The Ne/O ratio is, however, about 40%larger, taking the value 0.24+/-0.05 that applies to the temperature range 0.08-0.40MK. The increase is mostly due to changes in ionization and recombination rates that affect the equilibrium ionization balance. If the Ne/O ratio is interpreted as reflecting the photospheric ratio, then the photospheric neon abundance is 8.08+/-0.09 or 8.15+/-0.10 (on a logarithmic scale for which hydrogen is 12), according to whether the oxygen abundances of M.Asplund et al. or E.Caffau et al. are used. The updated photospheric neon abundance implies a Mg/Ne FIP bias for the quiet Sun of 1.6+/-0.6.
transition region↗
Laboratory Data for X-Ray Astronomy
Laboratory facilities have made great strides in producing large sets of reliable data for X-ray astronomy, which include ionization and recombination cross sections needed for charge balance calculations as well as the atomic data needed for interpreting X-ray line formation. We discuss data from the new generation sources and pay special attention to the LLNL electron beam ion trap experiment, which is unique in its ability to provide direct laboratory access to spectral data under precisely controlled conditions that simulate those found in many astrophysical plasmas. Examples of spectral data obtained in the 1-160 A wavelength range are given illustrating the type of laboratory X-ray data produced in support of such missions as Chandra, X-Ray Multi-Mirror telescope (XMM), Advanced Satellite for Cosmology and Astrophysics (ASCA) and Extreme Ultraviolet Explorer Satellite (EUVE).
Beiersdorfer, P.↗
Photoionization and High Density Gas
We present results of calculations using the XSTAR version 2 computer code. This code is loosely based on the XSTAR v.1 code which has been available for public use for some time. However it represents an improvement and update in several major respects, including atomic data, code structure, user interface, and improved physical description of ionization/excitation. In particular, it now is applicable to high density situations in which significant excited atomic level populations are likely to occur. We describe the computational techniques and assumptions, and present sample runs with particular emphasis on high density situations.
Kallman, T.↗
Vii. New Kr IV - VII Oscillator Strengths and an Improved Spectral Analysis of the Hot, Hydrogen-deficient Do-type White Dwarf RE 0503-289
For the spectral analysis of high-resolution and high signal-to-noise (SN) spectra of hot stars, state-of-the-art non-local thermodynamic equilibrium (NLTE) model atmospheres are mandatory. These are strongly dependent on the reliability of the atomic data that is used for their calculation. Aims. New Krivvii oscillator strengths for a large number of lines enable us to construct more detailed model atoms for our NLTEmodel-atmosphere calculations. This enables us to search for additional Kr lines in observed spectra and to improve Kr abundance determinations. Methods. We calculated Krivvii oscillator strengths to consider radiative and collisional bound-bound transitions in detail in our NLTE stellar-atmosphere models for the analysis of Kr lines that are exhibited in high-resolution and high SN ultraviolet (UV)observations of the hot white dwarf RE 0503.
Rauch, T.↗
Si II emission line diagnostics
The present study compares ratios of Si II UV emission lines in a variety of objects with computations based on recently published collisional data of Dufton and Kingston (1991). A high-quality spectrum of Alpha Tau (K5 III) obtained by Carpenter et al. (1991) is analyzed using the G270M mode of the GHRS on the HST, in addition to high-dispersion data from Skylab and IUE. Agreement between observation and theory is satisfactory for most lines. A blend with a line of Ni II accounts partially for the discrepancies and solves a problem with semiforbidden S II emission measures. Disagreement exists between certain observed flux ratios and computed values using recent atomic data for the intersystem lines. The discrepancy is most significant for Alpha Tau. The computed atomic collision strengths within the intersystem multiplet itself are argued as a possible cause of the discrepancy.
Judge, P. G.↗
Spectroscopy Made Easy: A New Tool for Fitting Observations with Synthetic Spectra
We describe a new software package that may be used to determine stellar and atomic parameters by matching observed spectra with synthetic spectra generated from parameterized atmospheres. A nonlinear least squares algorithm is used to solve for any subset of allowed parameters, which include atomic data (log gf and van der Waals damping constants), model atmosphere specifications (T(sub eff, log g), elemental abundances, and radial, turbulent, and rotational velocities. LTE synthesis software handles discontiguous spectral intervals and complex atomic blends. As a demonstration, we fit 26 Fe I lines in the NSO Solar Atlas (Kurucz et al.), determining various solar and atomic parameters.
Valenti, J. A.↗
On the calculation of atomic term populations
The usefulness of calculations on model atomic term systems which can give spectral multiplet intensities is emphasized, in contrast to more detailed level calculations which are not always feasible because of lack of appropriate atomic data. A more general expression for the multiplet radiative transition rate is proposed to facilitate term representations. The differences between term and level representations are discussed quantitatively with respect to a model three-level atom and real examples of the C III and Ne IV ions. It is shown that term representations fail at lower densities when level inverse lifetimes within terms differ by only a few orders of magnitude. In such cases one must resort to other methods; a hybrid calculation is therefore proposed to fill this need and is carried out for the C III ion to demonstrate its feasibility and validity.
Kastner, S. O.↗
A comparison of theoretical CIV emission line strengths with active region observations obtained with the solar EUV rocket telescope and spectrograph (SERTS)
Theoretical line ratios involving 2s 2S - 3p 2P, 2p 2p - 3s 2S, and 2p 2S - 3d 2D transitions in C IV between 312 and 420 A are presented. A comparison of these with solar active region observational data obtained during a rocket flight by the Solar EUV Rocket Telescope and Spectrograph (SERTS) reveals good agreement between theory and experiment, with discrepancies that average only 22 percent. This provides experimental support for the accuracy of the atomic data adopted in the line ratio calculations, and also resolves discrepancies found previously when the theoretical results were compared with solar data from the S082A instrument on board Skylab. The potential usefulness of the C IV line ratios as electron temperature diagnostics for the solar transition region is briefly discussed.
Keenan, F. P.↗
Opacity project - Astrophysical and fusion applications
An overview is presented of a project to calculate large quantities of accurate atomic data for radiative processes of importance in the precise determination of opacities in stellar atmospheres, and for astrophysical and laboratory applications in general. Work is in progress on the oscillator strengths, photoionization cross sections, damping constants, etc., for all atoms and ions in hydrogen through neon isoelectronic sequences going up to iron.
Pradhan, A. K.↗