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Igor Bray

Publications and source records attributed to Igor Bray.

At least 19 recordsLinked to original sources

A New Approach to Modeling Line Shapes with Quasi-H$_2^+$ Satellites in Stellar Atmospheres

Theoretical spectral line shapes describe the distribution of opacity due to bound electronic transitions in hot dense plasmas and are used to fit emergent spectra from many astrophysical sources. Deficiencies in line broadening theory have been proposed as a possible explanation for unresolved discrepancies between theoretical and observed spectra in white dwarf star atmospheres and laboratory experiments at white dwarf star photosphere conditions. One possible source of these discrepancies is the formation of quasi-molecules. Quasi-molecules are close (unbound) collisions between atoms, which broaden line shapes and create additional satellite lines. Quasi-molecules are challenging to implement into traditional line shape codes and have historically required a number of physical approximations beyond what is used in standard Stark broadening models. Here we present a new approach to calculating line shapes with quasi-molecular resonances, using a novel multiple-basis method that considers both atomic and molecular states. We implement this approach into a simulation line shape code, present hydrogen Lyman-series line shapes with quasi-H$_2^+$ resonances, and demonstrate the impact our new line shapes have on hydrogen-atmosphere white dwarf star model spectra. We find that our new approach leads to broader quasi-molecular features that agree well with observed spectra in initial comparisons.

astro-ph.SR

Collisional-radiative data for tokamak disruption mitigation modeling

Effective tokamak disruption mitigation is crucial for ensuring the safety and integrity of fusion power reactors. Accurate collisional-radiative (CR) modeling of a radiative plasma is a critical component in predictive disruption mitigation design. In this paper, we focus on quasi-steady-state CR modeling applicable to the current quench phase of a tokamak disruption. We employ the ATOMIC collisional-radiative code from the Los Alamos suite and the newly developed Fusion Collisional-Radiative (FCR) code to model the atomic processes, providing high-fidelity data for radiative power loss, as well as average and effective charge states for hydrogen, helium, neon, and argon plasma species over a wide range of tokamak-relevant electron temperatures and electron densities. Fine-structure-resolved CR models are used for hydrogen and helium plasma species, while configuration-average CR models are implemented for neon and argon plasma species. The calculated values are compared with the superconfiguration CR model (FLYCHK) and the commonly used coronal equilibrium approximation to demonstrate the advantages and limitations of each model. To facilitate coupling of high-fidelity CR data to plasma simulation models, we represent the ATOMIC/FCR results over the relevant plasma parameter range using a smooth tensor product B-spline surface in electron temperature and electron density. This approach yields compact coefficient tables that can be evaluated efficiently while preserving spline smoothness across the domain. These data were previously used to examine ways to minimize runaway electrons in a tokamak current quench, and they are now made available in easy-to-use forms for community use and benchmarking.

physics.plasm-ph

Excitation of molecular hydrogen by cosmic-ray protons

Low-energy cosmic rays ($E\lesssim 1$ GeV) are responsible for the ionisation and heating of molecular clouds. While the role of supra-thermal electrons produced in the ionisation process in inducing excitation of the ambient gas (mostly molecular hydrogen) has been studied in detail, the role of primary cosmic-ray nuclei (protons and heavier nuclei) has been generally neglected. Here, we introduce, for the first time, cross sections for proton impact on H$_2$, calculated using the semi-classical implementation of the molecular convergent close-coupling method. Our findings show that proton-induced H$_2$ excitation is comparable in magnitude to that caused by electrons. We discuss the possible implications on the estimate of the cosmic-ray ionisation rate from observations in the near-infrared domain and on the cosmic-ray-induced H$_2$ ultraviolet luminescence. We also derive a new approximated analytical parameterisation of the spectrum of secondary electrons that can be easily incorporated in numerical codes.

astro-ph.HE

Attosecond Time Delays at Cooper Minima in Valence-Shell Photoionization of Alkali and Alkaline-Earth Metal Atoms

Ji \etal [New J. Phys. {\bf 26}, 093014 (2024)] established a direct link between the photoionization cross section and the attosecond time delay near Cooper minima (CM) in the valence shells of noble-gas atoms. This link is based on the analytic properties of the ionization amplitude in the complex plane of the photoelectron energy, and is particularly sensitive to the winding number of the amplitude around the origin of the complex energy plane. % Here, we demonstrate an analogous relation for photoionization of the valence $ns$ shells of alkali-metal atoms (AMA), from Na ($n=3$) to Cs ($n=6$), as well as alkaline-earth-metal atoms (AEMA), from Mg ($n=3$) to Ba ($n=6$). To this end, we employ a fully relativistic formalism that separates the two complementary $ns_{1/2} \to Ep_{1/2}$ and $Ep_{3/2}$ ionization channels. Each of these channels exhibits a phase variation close to $\pi$, but in opposite directions, near their respective Cooper minima. This phase variation vanishes in a nonrelativistic formulation, where the two channels become degenerate % For AMA, due to the threshold proximity of the CM, the universal Coulomb contribution to the time delay must be subtracted. The remaining component of the time delay is target-specific, angular-dependent, and accessible through comparative measurements.

physics.atom-ph

Experimental Validation of Collision-Radiation Dataset for Molecular Hydrogen in Plasmas

Quantitative spectroscopy of molecular hydrogen has generated substantial demand, leading to the accumulation of diverse elementary-process data encompassing radiative transitions, electron-impact transitions, predissociations, and quenching. However, their rates currently available are still sparse and there are inconsistencies among those proposed by different authors. In this study, we demonstrate an experimental validation of such molecular dataset by composing a collisional-radiative model (CRM) for molecular hydrogen and comparing experimentally-obtained vibronic populations across multiple levels. From the population kinetics of molecular hydrogen, the importance of each elementary process in various parameter space is studied. In low-density plasmas (electron density $n_\mathrm{e} \lesssim 10^{17}\;\mathrm{m^{-3}}$) the excitation rates from the ground states and radiative decay rates, both of which have been reported previously, determines the excited state population. The inconsistency in the excitation rates affects the population distribution the most significantly in this parameter space. On the other hand, in higher density plasmas ($n_\mathrm{e} \gtrsim 10^{18}\;\mathrm{m^{-3}}$), the excitation rates \textit{from} excited states become important, which have never been reported in the literature, and may need to be approximated in some way. In order to validate these molecular datasets and approximated rates, we carried out experimental observations for two different hydrogen plasmas; a low-density radio-frequency (RF) heated plasma ($n_\mathrm{e}\approx 10^{16}\;\mathrm{m^{-3}}$) and the Large Helical Device (LHD) divertor plasma ($n_\mathrm{e}\gtrsim 10^{18}\;\mathrm{m^{-3}}$)... [continued]

physics.plasm-ph

Ultraviolet H$_2$ luminescence in molecular clouds induced by cosmic rays

Galactic cosmic rays (CRs) play a crucial role in ionisation, dissociation, and excitation processes within dense cloud regions where UV radiation is absorbed by dust grains and gas species. CRs regulate the abundance of ions and radicals, leading to the formation of more and more complex molecular species, and determine the charge distribution on dust grains. A quantitative analysis of these effects is essential for understanding the dynamical and chemical evolution of star-forming regions. The CR-induced photon flux has a significant impact on the evolution of the dense molecular medium in its gas and dust components. This study is intended to evaluate the flux of UV photons generated by CRs to calculate the photon-induced dissociation and ionisation rates of a vast number of atomic and molecular species, as well as the integrated UV photon flux. Our study takes advantage of recent developments in the determination of the spectra of secondary electrons, in the calculation of state-resolved excitation cross sections of H$_2$ by electron impact, and of photodissociation and photoionisation cross sections. We calculate the H$_2$ level population of each rovibrational level of the $X$, $B$, $C$, $B'$, $D$, $B''$, $D'$ and $a$ states. We then compute the UV photon spectrum of H$_2$ in its line and continuum components between 72 and 700 nm, with unprecedented accuracy as a function of the CR spectrum incident on a molecular cloud, the H$_2$ column density, the isomeric H$_2$ composition, and the dust properties. The resulting photodissociation and photoionisation rates are, on average, smaller than previous determinations by a factor of about 2, with deviations up to a factor of 5. A special focus is given to the photoionisation rates of H$_2$, HF, and H$_2$, as well as to the photodissociation of H$_2$, which we find to be orders of magnitude higher than previous estimates.

astro-ph.GA

Enhancements of Electron-Atom Collisions due to Pauli Repulsion in Neutron-Star Magnetic Fields

Neutron star surfaces and atmospheres are unique environments that sustain the largest-known magnetic fields in the universe. Our knowledge of neutron star material properties, including the composition and equation of state, remains highly unconstrained. Electron-atom collisions are integral to theoretical thermal conduction and spectral emission models that describe neutron star surfaces. The theory of scattering in magnetic fields was developed in the 1970s, but focused only on bare nuclei scattering. In this work, we present a quantum treatment of atom-electron collisions in magnetic fields; of significant importance is the inclusion of Pauli repulsion arising from two interacting electrons. We find strange behaviors not seen in collisions without a magnetic field. In high magnetic fields, Pauli repulsion can lead to orders of magnitude enhancements of collision cross sections. Additionally, the elastic collision cross sections that involve the ground state become comparable to those involving excited states, and states with large orbits have the largest contribution to the collisions. We anticipate significant changes to transport properties and spectral line broadening in neutron star surfaces and atmospheres, which will aid in spectral diagnostics of these extreme environments.

astro-ph.HE

Photoionization from the ground and excited vibrational states of H+2 and its deuterated isotopologues

Photoionization cross sections and rate coefficients have been calculated for all bound vibrational levels of the 1s$\sigma_{\mathrm{g}}$ state of H$_{2}^{+}$, HD$^{+}$, and D$_{2}^{+}$. The Born-Oppenheimer approximation is employed in our calculation of vibrationally-resolved photoionization cross sections. Vibrationally-resolved and local thermal equilibrium photoionization rate coefficients are presented for photon temperatures less than $50\,000$ K and are found to be several orders of magnitude larger than previous results in the literature. Analytic fits for the vibrationally-resolved and local thermal equilibrium photoionization rate coefficients are provided. Near threshold oscillations in the vibrationall-resolved photoionization are observed. A benchmark set of photoionization cross sections are presented. Fixed-nuclei photoionization cross sections are calculated using two-center true continuum wave functions and are verified by comparison with previous calculations and are found to be in excellent agreement in all cases. Data files for our set of benchmark cross sections, rate coefficients, and fitting parameters for H$_{2}^{+}$, HD$^{+}$, and D$_{2}^{+}$ are available on Zenodo under an open-source Creative Commons Attribution license: https://doi.org/10.5281/zenodo.8304060 .

physics.atom-ph

Cosmic rays in molecular clouds probed by H$_{2}$ rovibrational lines -- Perspectives for the James Webb Space Telescope

Cosmic rays (CRs) at sub-TeV energies play a fundamental role in the chemical and dynamical evolution of molecular clouds, as they control the ionisation, dissociation, and excitation of H$_{2}$. Their characterisation is important both for the interpretation of observations and for the development of theoretical models. The methods used so far for estimating the CR ionisation rate ($\zeta$) in molecular clouds have several limitations due to uncertainties in the adopted chemical networks. We refine and extend the method proposed by Bialy (2020) to estimate $\zeta$ by observing rovibrational transitions of H$_{2}$ at near-infrared wavelengths, which are mainly excited by secondary CR electrons. Combining models of interstellar CR propagation and attenuation with the calculation of the expected secondary electron spectrum and updated H$_{2}$ excitation cross sections by electron collisions, we derive the intensity of the four H$_{2}$ rovibrational transitions observable in dense, cold gas: (1-0)O(2), (1-0)Q(2), (1-0)S(0), and (1-0)O(4). The proposed method allows the estimation of $\zeta$ for a given observed line intensity and H$_{2}$ column density. We are also able to deduce the shape of the low-energy CR proton spectrum impinging upon the molecular cloud. We present a look-up plot and a web-based application that can be used to constrain the low-energy spectral slope of the interstellar CR proton spectrum. We comment on the capability of the James Webb Space Telescope to detect these near-infrared H$_{2}$ lines, making it possible to derive for the first time spatial variation of $\zeta$ in dense gas. Besides the implications for the interpretation of the chemical-dynamic evolution of a molecular cloud, it will be possible to test competing models of CR propagation and attenuation in the interstellar medium, as well as compare CR spectra in different Galactic regions.

astro-ph.GA

Isotopic and vibrational-level dependence of H$_2$ dissociation by electron impact

The low-energy electron-impact dissociation of molecular hydrogen has been a source of disagreement between various calculations and measurements for decades. Excitation of the ground state of H$_2$ into the dissociative $b ^3\Sigma_u^+$ state is now well understood, with the most recent measurements being in excellent agreement with the molecular convergent close-coupling (MCCC) calculations of both integral and differential cross sections (2018 Phys. Rev. A 98 062704). However, in the absence of similar measurements for vibrationally-excited or isotopically-substituted H$_2$, cross sections for dissociation of these species must be determined by theory alone. We have identified large discrepancies between MCCC calculations and the recommended $R$-matrix cross sections for dissociation of vibrationally-excited H$_2$, D$_2$, T$_2$, HD, HT, and DT (2002 Plasma Phys. Contr. F. 44 1263-1276,2217-2230), with disagreement in both the isotope effect and dependence on initial vibrational level. Here we investigate the source of the discrepancies, and discuss the consequences for plasma models which have incorporated the previously recommended data.

physics.plasm-ph

A Science Gateway for Atomic and Molecular Physics

We describe the creation of a new Atomic and Molecular Physics science gateway (AMPGateway). The gateway is designed to bring together a subset of the AMP community to work collectively to make their codes available and easier to use by the partners as well as others. By necessity, a project such as this requires the developers to work on issues of portability, documentation, ease of input, as well as making sure the codes can run on a variety of architectures. Here we outline our efforts to build this AMP gateway and future directions.

physics.comp-ph

Non-LTE analysis of K I in late-type stars

Older GCE models predict [K/Fe] ratios as much as 1 dex lower than those inferred from stellar observations. Abundances of potassium are mainly based on analyses of the 7698 $\AA$ resonance line, and the discrepancy between models and observations is in part caused by the LTE assumption. We study the statistical equilibrium of KI, focusing on the non-LTE effects on the $7698 \ \AA$ line. We aim to determine how non-LTE abundances of K can improve the analysis of its chemical evolution, and help to constrain the yields of models. We construct a model atom that employs the most up-to-date data. In particular, we calculate and present inelastic e+K collisional excitation cross-sections from the convergent close-coupling and the $B$-Spline $R$-matrix methods, and H+K collisions from the two-electron model. We constructed a fine grid of non-LTE abundance corrections that span $4000<\teff / \rm{K}<8000$, $0.50<\lgg<5.00$, $-5.00<\feh<+0.50$, and applied the corrections to abundances from the literature. In concordance with previous studies, we find severe non-LTE effects in the $7698 \ \AA$ line, which is stronger in non-LTE with abundance corrections that can reach $\sim-0.7\,\dex$. We explore the effects of atmospheric inhomogeneity by computing a full 3D non-LTE stellar spectrum of KI for a test star. We find that 3D is necessary to predict a correct shape of the resonance 7698 $\AA$ line, but the line strength is similar to that found in 1D non-LTE. Our non-LTE abundance corrections reduce the scatter and change the cosmic trends of literature K abundances. In the regime [Fe/H]$\lesssim-1.0$ the non-LTE abundances show a good agreement with the GCE model with yields from rotating massive stars. The reduced scatter of the non-LTE corrected abundances of a sample of solar twins shows that line-by-line differential analysis techniques cannot fully compensate for systematic modelling errors.

astro-ph.SR

Calculations for electron-impact excitation and ionization of beryllium

The B-spline R-matrix and the convergent close-coupling methods are used to study electron collisions with neutral beryllium over an energy range from threshold to 100 eV. Coupling to the target continuum significantly affects the results for transitions from the ground state, but to a lesser extent the strong transitions between excited states. Cross sections are presented for selected transitions between low-lying physical bound states of beryllium, as well as for elastic scattering, momentum transfer, and ionization. The present cross sections for transitions from the ground state from the two methods are in excellent agreement with each other, and also with other available results based on nonperturbative convergent pseudo-state and time-dependent close-coupling models. The elastic cross section at low energies is dominated by a prominent shape resonance. The ionization from the $(2s2p)^3P$ and $(2s2p)^1P$ states strongly depends on the respective term. The current predictions represent an extensive set of electron scattering data for neutral beryllium, which should be sufficient for most modeling applications.

physics.atom-ph

Different escape modes in two-photon double ionization of helium

The quadrupole channel of two-photon double ionization of He exhibits two distinctly different modes of correlated motion of the photoelectron pair. The mode associated with the center-of-mass motion favors a large total momentum which is maximazed at a parallel emission. However, the mode associated with the relative motion favors an antiparallel emission. This difference is manifested in a profoundly different width of the angular correlation functions corresponding to the center-of-mass and relative motion modes.

physics.atom-ph

Convergent calculations of double ionization of helium: from ($\gamma$,2e) to (e,3e) processes

The first absolute (e,3e) measurements, by Lahmam-Bennani et al [Phys. Rev. A {\bf 59}, 3548 (1999)], have been recently approximately reproduced by Berakdar [Phys. Rev. Lett. {\bf 85}, 4036 (2000)] and supported by Jones and Madison [Phys. Rev. Lett. {\bf 91}, 07321 (2003)], but with widely differing conclusions. The former indirectly implied that the Born-CCC-based calculations of Kheifets et al [J. Phys. B {\bf 32}, 5047 (1999) were invalid due to the reliance on the 1st Born approximation. The latter argued that the 1st Born approximation was valid, but the wrong initial state was used. We investigate these claims and find that the original calculations of Kheifets et al are reproduced whether the 2nd Born approximation is incorporated or if we use a ground state similar to that of Jones and Madison, but appropriately corrected as done by Le Sech and co-workers [J. Phys. B {\bf 23}, L739 (1990)].

physics.atom-ph

Calculation of the free-free transitions in the electron-hydrogen scattering S-wave model

The S-wave model of electron-hydrogen scattering is evaluated using the convergent close-coupling method with an emphasis on scattering from excited states including an initial state from the target continuum. Convergence is found for discrete excitations and the elastic free-free transition. The latter is particularly interesting given the corresponding potential matrix elements are divergent.

physics.atom-ph

Convergence of two-center expansions in positron-hydrogen collisions

The positron-hydrogen atom scattering system is considered within the S-wave model. Convergence in the elastic scattering, excitation, ionization, and positronium formation channels is studied as a function of the number and type of states used to expand the total wave function. It is found that all unphysical resonances disappear only if near-complete pseudostate expansions are applied to both the atomic and positronium centers.

physics.atom-ph

Spin-resolved electron-impact ionization of lithium

Electron-impact ionization of lithium is studied using the convergent close-coupling (CCC) method at 25.4 and 54.4 eV. Particular attention is paid to the spin-dependence of the ionization cross sections. Convergence is found to be more rapid for the spin asymmetries, which are in good agreement with experiment, than for the underlying cross sections. Comparison with the recent measured and DS3C-calculated data of Streun et al (1999) is most intriguing. Excellent agreement is found with the measured and calculated spin asymmetries, yet the discrepancy between the CCC and DS3C cross sections is very large.

physics.atom-ph