Theoretical Atomic Spectroscopy of Earthbound and Stellar Plasma

Motivated by spectroscopic analysis of astrophysical and laboratory plasma, this thesis concerns the fundamental structure and spectral properties of atoms and their ions. The multiconfiguration Dirac-Hartree-Fock (MCDHF) method is used to predict the emission or absorption of radiation, by atomic systems in general, and of heavy and highly charged ions in particular.The first set of publications, paper AI to AVII, concerns ab-initio predictions of atomic structure and radiative transition rates, with a particular focus on relativistic and electron correlation effects. Systematic and large-scale MCDHF calculations have been carried out, often in combination with electron-beam ion trap experiments.The second set, BI to BVIII, presents a rigorous treatment of effects from non-spherical interactions with certain nuclei - hyperfine interaction - and external magnetic fields - Zeeman interaction - on atomic spectra. A general methodology has been developed and implemented in computer codes to include these perturbations in the wavefunctions and to determine their impact on the resulting spectra. Of particular interest are spectral intensity redistributions and unexpected transitions, and their applications to stellar abundance analyses, magnetic-fields effects in storage-ring experiments, and coronal magnetic-field measurements

Carbon monoxide formation and cooling in supernovae

The inclusion of molecular physics is an important piece that tends to be missing from the puzzle when modeling the spectra of supernovae (SNe). Molecules have both a direct impact on the spectra, particularly in the infrared, and an indirect one as a result of their influence on certain physical conditions, such as temperature. In this paper, we aim to investigate molecular formation and non-local thermodynamic equilibrium (NLTE) cooling, with a particular focus on CO, the most commonly detected molecule in supernovae. We also aim to determine the dependency of supernova chemistry on physical parameters and the relative sensitivity to rate uncertainties. We implemented a chemical kinetic description of the destruction and formation of molecules into the SN spectral synthesis code SUMO. In addition, selected molecules were coupled into the full NLTE level population framework and, thus, we incorporated molecular NLTE cooling into the temperature equation. We produced a test model of the CO formation in SN 1987A between 150 and 600 days and investigated the sensitivity of the resulting molecular masses to the input parameters. We find that there is a close inter-dependency between the thermal evolution and the amount of CO formed, mainly through an important temperature-sensitive CO destruction process with O+. After a few hundred days, CO completely dominates the cooling of the oxygen-carbon zone of the supernova which, therefore, contributes little optical emission. The uncertainty of the calculated CO mass scales approximately linearly with the typical uncertainty factor for individual rates. We demonstrate how molecular masses can potentially be used to constrain various physical parameters of the supernova

Coronal lines and the importance of deep core-valence correlation in Ag-like ions

We report on large-scale and critically evaluated {\em ab initio} MCDHF calculations of the wavelength of the "coronal", M1 transition $4f\ ^2\mathrm{F}_{5/2}^o-^2\mathrm{F}_{7/2}^o$in Ag-like ions. The transition between these two fine structure levels, which makes up the ground term for$Z \ge 62$in the isoelectronic sequence, has recently been observed in Yb$^{23+}$and W$^{27+}$, where the latter could be of great importance for fusion plasma diagnostics. We present recommended values for all members of the sequence between$Z = 50$and$94$, which are supported by excellent agreement with values from recent experiments. The importance of including core-valence correlation with the$n=3$ shell in the theoretical model is emphasized. The results show close to spectroscopic accuracy for these forbidden lines.Comment: 10 pages, 5 figures, 3 table

NLTE Spectra of Kilonovae

The electromagnetic transient following a binary neutron star merger is known as a kilonova (KN). Owing to rapid expansion velocities and small ejecta masses, KNe rapidly transition into the Non-Local Thermodynamic Equilibrium (NLTE) regime. In this study, we present synthetic NLTE spectra of KNe from 5 to 20 days after merger using the \texttt{SUMO} spectral synthesis code. We study three homogeneous composition, 1D multi-zone models with characteristic electron fractions of $Y_e \sim 0.35, 0.25$ and $0.15$. We find that emission features in the spectra tend to emerge in windows of reduced line blocking, as the ejecta are still only partially transparent even at 20 days. For the $Y_e \sim 0.35$ (lanthanide-free) ejecta, we find that the neutral and singly ionised species of Rb, Sr, Y and Zr dominate the spectra, all with good potential for identification. We directly test and confirm an impact of Sr on the 10000 angstrom spectral region in lanthanide-free ejecta, but also see that its signatures may be complex. We suggest the Rb I $\rm{5p^{1}}$- $\rm{5s^{1}}$ 7900 angstrom transition as a candidate for the $\lambda_0 \sim$ 7500--7900 angstrom P-Cygni feature in AT2017gfo. For the $Y_e \sim 0.25$ and $0.15$ compositions, lanthanides are dominant in the spectral formation, in particular Nd, Sm, and Dy. We identify key processes in KN spectral formation, notably that scattering and fluorescence play important roles even up to 20 days after merger, implying that the KN ejecta are not yet optically thin at this time.Comment: 20 pages (29 with appendices), 17 figures, resubmitted to MNRAS after referee repor

The effect of an external magnetic field on the determination of E1M1 two-photon decay rates in Be-like ions

In this work we report on ab initio theoretical results for the magnetic field induced 2s2p ^3P_0 - 2s^2 ^1S_0 E1 transition for ions in the beryllium isoelectronic sequence between Z=5 and 92. It has been proposed that the rate of the E1M1 two-photon transition 2s2p ^3P_0 - 2s^2 ^1S_0 can be extracted from the lifetime of the ^3P_0 state in Be-like ions with zero nuclear spin by employing resonant recombination in a storage-ring. This experimental approach involves a perturbing external magnetic field. The effect of this field needs to be evaluated in order to properly extract the two-photon rate from the measured decay curves. The magnetic field induced transition rates are carefully evaluated and it is shown that, with a typical storage-ring field strength, it is dominant or of the same order as the E1M1 rate for low- and mid-Z ions. Results for several field strengths and ions are presented and we also give a simple Z-dependent formula for the rate. We estimate the uncertainties of our model to be within 5% for low- and mid-Z ions, and slightly larger for more highly charged ions. Furthermore we evaluate the importance of including both perturber states, ^3P_1 and ^1P_1, and it is shown that excluding the influence of the ^1P_1 perturber overestimates the rate by up to 26% for the mid-Z ions.Comment: 21 pages, 5 figure

Extended MCDHF calculations of energy levels and transition data for N I

Accurate and extensive atomic data are essential for spectroscopic analyses of stellar atmospheres and other astronomical objects. We present energy levels, lifetimes, and transition probabilities for neutral nitrogen, the sixth most abundant element in the cosmos. The calculations employ the fully relativistic multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction methods, and span the 103 lowest states up to and including 2s$^2$2p$^2$5s. Our theoretical energies are in excellent agreement with the experimental data, with an average relative difference of 0.07%. In addition, our transition probabilities are in good agreement with available experimental and theoretical data. We further verify the agreement of our data with experimental results via a re-analysis of the solar nitrogen abundance, with the results from the Babushkin and Coulomb gauges consistent to 2% or 0.01 dex. We estimated the uncertainties of the computed transition data based on a statistical analysis of the differences between the transition rates in Babushkin and Coulomb gauges. Out of the 1701 computed electric dipole transitions in this work, 83 (536) are associated with uncertainties less than 5% (10%).Comment: 17 pages, 7 figures; Accepted for publication in The Astrophysical Journal Supplement Serie

A first spectroscopic measurement of the magnetic field strength for an active region of the solar corona

For all involved in astronomy, the importance of monitoring and determining astrophysical magnetic field strengths is clear. It is also a well-known fact that the corona magnetic fields play an important part in the origin of solar flares and the variations of space weather. However, after many years of solar corona studies, there is still no direct and continuous way to measure and monitor the solar magnetic field strength. We will here present a scheme which allows such a measurement, based on a careful study of an exotic class of atomic transitions known as magnetic induced transitions in Fe$^{9+}$. In this contribution we present a first application of this methodology and determine a value of the coronal field strength using the spectroscopic data from HINODE

Resolving a discrepancy between experimental and theoretical lifetimes in atomic negative ions

A recent measurement of the lifetime of the excited 3p5 state in the S- negative ion, which is dominated by a forbidden magnetic dipole transition to the 2 P3/ 2 ground state, reveals a discrepancy with earlier theoretical predictions. To investigate this we have performed systematic and large-scale multiconfiguration Dirac-Hartree-Fock calculations for this system. After including a careful treatment of correlation and relativistic effects, we predict a well-converged value for this lifetime, with an uncertainty considerably less than 1%, thereby removing the apparent conflict between theory and experiment. We also show that this result corresponds to the non-relativistic limit in the LS coupling approximation for the magnetic dipole transition within this 2 P term. In addition we demonstrate the usefulness of the latter approach for 2 P transitions in O-, Se- and Te-, as well as for analogous M1 transitions within 2 D terms in Ni- and Pt- ions

Targeted optimization in small-scale atomic structure calculations : application to Au I

The lack of reliable atomic data can be a severe limitation in astrophysical modelling, in particular of events such as kilonovae that require information on all neutron-capture elements across a wide range of ionization stages. Notably, the presence of non-orthonormalities between electron orbitals representing configurations that are close in energy can introduce significant inaccuracies in computed energies and transition probabilities. Here, we propose an explicit targeted optimization (TO) method that can effectively circumvent this concern while retaining an orthonormal orbital basis set. We illustrate this method within the framework of small-scale atomic structure models of Au I, using the Grasp2018 multiconfigurational Dirac-Hartree-Fock atomic structure code. By comparing to conventional optimization schemes we show how a TO approach improves the energy level positioning and ordering. TO also leads to better agreement with experimental data for the strongest E1 transitions. This illustrates how small-scale models can be significantly improved with minor computational costs if orbital non-orthonormalities are considered carefully. These results should prove useful to multi-element atomic structure calculations in, for example, astrophysical opacity applications involving neutron-capture elements