In open-shell atoms and ions, processes such as photoionization, combination (Raman) scattering, electron scattering and recombination, are often mediated by many-electron compound resonances. We show that their interference (neglected in the independent-resonance approximation) leads to a coherent contribution, which determines the energy-averaged total cross sections of electron- and photon-induced reactions obtained using the optical theorem. In contrast, the partial cross sections (e.g., electron recombination, or photon Raman scattering) are dominated by the stochastic contributions. Thus, the optical theorem provides a link between the stochastic and coherent contributions of the compound resonances. Similar conclusions are valid for reactions via compound states in molecules and nuclei.
Theoretically self-consistent calculations for photoionization and (e + ion) recombination are described. An identical eigenfunction expansion for the ion is employed in coupled channel calculations for both processes, thus ensuring consistently accurate cross sections and rates in an ab initio manner. The theoretical treatment of (e + ion) recombination subsumes both the non-resonant recombination ('radiative recombination'), and the resonant recombination ('di-electronic recombination') processes in a unified scheme. In addition to the total, unified recombination rates, level-specific recom…
It is shown in the framework of the fully relativistic Dirac-Fock treatment of photoionization and radiative recombination processes that taking into account all significant multipoles of the radiative field is of considerable importance at electron energy higher than several keV. For the first time, we show that the relativistic Maxwell-Bolzmann distribution of continuum electrons should be used in hot thermal plasmas. This decreases the radiative recombination rate coefficient up to several multipoles compared to the non-relativistic distribution commonly used.
Highly excited eigenstates of atoms and ions with open f shell are chaotic superpositions of thousands, or even millions of Hartree-Fock determinant states. The interaction between dielectronic and multielectronic configurations leads to the broadening of dielectronic recombination resonances and relative enhancement of photon emission due to opening of thousands of radiative decay channels. The radiative yield is close to 100% for electron energy . 1 eV and rapidly decreases for higher energies due to opening of many autoionization channels. The same mechanism predicts suppression of photoion…
Most astrophysical plasmas entail a balance between ionization and recombination. We present new results from the powerful R-matrix method which yields in an ab initio manner: (I) self-consistent photoionization and recombination cross sections using identical wavefunction expansions, (II) unified e-ion recombination rates at all temperatures of interest, incorporating non-resonant and resonant processes, radiative and dielectronic recombination (RR and DR), and (III) level-specific recombination rates for many excited atomic levels. RR and DR processes can not be measured or observed independ…
We present the first detailed ab initio quantum mechanical calculations for total and state-specific recombination rate coefficients for e + Ni III --> Ni II. These rates are obtained using a unified treatment for total electron-ion recombination that treats the nonresonant radiative recombination and the resonant dielectronic recombination in a self-consistent unified manner in the close coupling approximation. Large-scale calculations are carried out using a 49-state wavefunction expansion from core configurations 3d^8, 3d^74s, and 3d^64p that permits the inclusion of prominent dipole allowe…
Relativistic and channel coupling effects in photoionization and unified electronic recombination of Fe XVII are demonstrated with an extensive 60-level close coupling calculation using the Breit-Pauli R-matrix method. Photoionization and (e + ion) recombination calculations are carried out for the total and the level-specific cross sections, including the ground and several hundred excited bound levels of Fe XVII (up to fine structure levels with n = 10). The unified (e + ion) recombination calculations for (e + Fe XVIII --> Fe XVII) include both the non-resonant and resonant recombination (`…
The first complete set of unified cross sections and rate coefficients are calculated for photoionization and recombination of He- and Li-like ions using the relativistic Breit-Pauli R-matrix method. We present total, unified (e + ion) recombination rate coefficients for (e + C VI ---> C V) and (e + C V \longrightarrow C IV) including fine structure. Level-specific recombination rate coefficients up to the n = 10 levels are also obtained for the first time; these differ considerably from the approximate rates currently available. Applications to recombination-cascade coefficients in X-ray spec…
A unified scheme using the R-matrix method has been developed for electron-ion recombination subsuming heretofore separate treatments of radiative and dielectronic recombination (RR and DR). The ab initio coupled channel approach unifies resonant and non-resonant phenomena, and enables a general and self-consistent treatment of photoionization and electron-ion recombination employing idential wavefunction expansion. Detailed balance takes account of interference effects due to resonances in cross sections, calculated explicitly for a large number of recombined (e+ion) bound levels over extende…
Photoionization cross sections and recombination rate coefficients are presented for the L-shell ground state fine structure levels $2s^22p^4 \ ^3P_{2,0,1}$ of Fe~XIX. Several sets of calculations including relativistic effects are carried out: (i) Breit-Pauli R-matrix (BPRM), (ii) Relativistic Distorted Wave (RDW), and (iii) a semi-relativistic calculation. Non-relativistic LS coupling calculations are also done for comparison. The BPRM calculations employ a configuration interaction target representation for Fe~XX consisting of 12 LS terms (23-fine structure levels), as in the recently repor…
We present multi-configuration Breit-Pauli AUTOSTRUCTURE calculations of distorted-wave photoionization (PI) cross sections, and total and partial final-state resolved radiative recombination (RR) and dielectronic recombination (DR) rate coefficients for the first six ions of the trans-iron element Se. These calculations were motivated by the recent detection of Se emission lines in a large number of planetary nebulae. Se is a potentially useful tracer of neutron-capture nucleosynthesis, but accurate determinations of its abundance in photoionized nebulae have been hindered by the lack of atom…
We present multi-configuration Breit-Pauli distorted-wave photoionization (PI) cross sections and radiative recombination (RR) and dielectronic recombination (DR) rate coefficients for the first six krypton ions. These were calculated with the AUTOSTRUCTURE code, using semi-relativistic radial wavefunctions in intermediate coupling. Kr has been detected in several planetary nebulae (PNe) and H II regions, and is a useful tracer of neutron-capture nucleosynthesis. PI, RR, and DR data are required to accurately correct for unobserved Kr ions in ionized nebulae, and hence to determine elemental K…
We have developed a theoretical method for interpretation of photoionization experiments with the H_3 molecule. In the present study we give a detailed description of the method, which combines multichannel quantum defect theory, the adiabatic hyperspherical approach, and the techniques of outgoing Siegert pseudostates. The present method accounts for vibrational and rotation excitations of the molecule, deals with all symmetry restrictions imposed by the geometry of the molecule, including vibrational, rotational, electronic and nuclear spin symmetries. The method was recently applied to trea…
Latest developments in theoretical computations since the international Opacity Project (OP), under the new the Iron Project (IP) and extensions, are described for applications to a variety of objects such as stellar atmospheres, nebulae, and active galactic nuclei. The primary atomic processes are: electron impact excitation (EIE), photoionization, electron-ion recombination, and bound-bound transitions, all considered using the accurate and powerful R-matrix method including relativistic effects. As an extension of the OP and the IP, a self-consistent and unified theoretical treatment of pho…
A statistical theory of resonant multielectron recombination based on properties of chaotic eigenstates is developed. The level density of many-body states increases exponentially with the number of excited electrons. When the residual electron-electron interaction exceeds the interval between these levels, the eigenstates (called compound states or compound resonances if these states are in the continuum) become "chaotic" superpositions of large numbers of Hartree-Fock configurational basis states. This situation takes place in some rare-earth atoms and many open-shell multiply charged ions e…
A comprehensive study of high-accuracy photoionization cross sections is carried out using the relativistic Breit-Pauli R-matrix (BPRM) method for (hnu + Fe XVII --> Fe XVIII + e). Owing to its importance in high-temperature plasmas the calculations cover a large energy range, particularly the myriad photoexciation-of-core (PEC) resonances including the n = 3 levels not heretofore considered. The calculations employ a close coupling wave function expansion of 60 levels of the core ion Fe XVIII ranging over a wide energy range of nearly 900 eV between the n = 2 and n = 3 levels. Strong coupling…
The detection of neutron(n)-capture elements in several planetary nebulae (PNe) has provided a new means of investigating s-process nucleosynthesis in low-mass stars. However, a lack of atomic data has inhibited accurate trans-iron element abundance determinations in astrophysical nebulae. Recently, photoionization and recombination data were determined for Se and Kr, the two most widely detected n-capture elements in nebular spectra. We have incorporated these new data into the photoionization code Cloudy. To test the atomic data, numerical models were computed for 15 PNe that exhibit emissio…
The strong mixing of many-electron basis states in excited atoms and ions with open $f$ shells results in very large numbers of complex, chaotic eigenstates that cannot be computed to any degree of accuracy. Describing the processes which involve such states requires the use of a statistical theory. Electron capture into these 'compound resonances' leads to electron-ion recombination rates that are orders of magnitude greater than those of direct, radiative recombination, and cannot be described by standard theories of dielectronic recombination. Previous statistical theories considered this a…
We calculate the electron recombination rates with target ions W$^{q+}$, $q = 18$ -- $25$, as functions of electron energy and electron temperature (i.e. the rates integrated over the Maxwellian velocity distribution). Comparison with available experimental data for W$^{18+}$, W$^{19+}$, and W$^{20+}$ is used as a test of our calculations. Our predictions for W$^{21+}$, W$^{22+}$, W$^{23+}$, W$^{24+}$, and W$^{25+}$ (where the experimental data are not available) may be used for plasma modelling in thermonuclear reactors. The results for the temperature dependent rates for each ion are fitted …
Modelling of massive stars and supernovae (SNe) plays a crucial role in understanding galaxies. From this modelling we can derive fundamental constraints on stellar evolution, mass-loss processes, mixing, and the products of nucleosynthesis. Proper account must be taken of all important processes that populate and depopulate the levels (collisional excitation, de-excitation, ionization, recombination, photoionization, bound-bound processes). For the analysis of Type Ia SNe and core collapse SNe (Types Ib, Ic and II) Fe group elements are particularly important. Unfortunately little data is cur…
Three-body recombination is a prime example of the fundamental interaction between three particles. Due to the complexity of this process it has resisted a comprehensive description. Experimental investigations have mainly focussed on the observation of corresponding loss rates without revealing information on the reaction products. Here, we provide the first general experimental study on the population distribution of molecular quantum states after three-body recombination in a non-resonant regime. We have developed a highly sensitive detection scheme which combines photoionization of the mol…
We present the first large-scale simulations of an ultracold, neutral plasma, produced by photoionization of laser-cooled xenon atoms, from creation to initial expansion, using classical molecular dynamics methods with open boundary conditions. We reproduce many of the experimental findings such as the trapping efficiency of electrons with increased ion number, a minimum electron temperature achieved on approach to the photoionization threshold, and recombination into Rydberg states of anomalously-low principal quantum number. In addition, many of these effects establish themselves very early …
Our previous studies [J. Phys. B 53, 125101 (2020); Euro. Phys. J. D 74, 191 (2020)] have predicted that the atom-fullerene hybrid photoionization properties for X = Cl, Br and I endohedrally confined in C60 are different before and after an electron transfers from C60 to the halogen. It was further found as a rule that the ionization dynamics is insensitive to the C60 level the electron originates from to produce X-@C60+. In the current study, we report an exception to this rule in F@C60. It is found that when the electron vacancy is situated in the C60 level that participates in the hybridiz…
By analyzing ``exact'' theoretical results from solving the time-dependent Schrödinger equation of atoms in few-cycle laser pulses, we established the general conclusion that differential elastic scattering and photo-recombination cross sections of the target ion with {\em free} electrons can be extracted accurately from laser-generated high-energy electron momentum spectra and high-order harmonic spectra, respectively. Since both electron scattering and photoionization (the inverse of photo-recombination) are the conventional means for interrogating the structure of atoms and molecules, this …
Absolute cross sections for the K-shell photoionization of Be-like boron ions were measured with the ion-photon merged-beams technique at the Advanced Light Source synchrotron radiation facility. High-resolution spectroscopy with E/$Δ$E up to 8800 ($Δ$E $\sim$ 22 meV) covered the energy ranges 193.7 -- 194.7 eV and 209 -- 215 eV. Lifetimes of the strongest resonances are determined with relative uncertainties down to approximately 4% for the broadest resonance. The measured resonance strengths are consistent with 60 % $\rm 1s^22s^2$ $^1S$ ground-state and 40 % $\rm 1s^22s2p$ $^3P^o$ metastable…
A general formulation is developed to demonstrate that atomic autoionizing (AI) resonances are broadened and shifted significantly due to plasma effects across bound-free continua. The theoretical and computational method presented accounts for broadening mechanisms: electron collisional, ion microfields (Stark), thermal Doppler, core excitations, and free-free transitions. {\it Extrinsic} plasma broadening redistributes and shifts AI resonance strengths while broadly preserving naturally {\it intrinsic} asymmetries of resonance profiles. Integrated oscillator strengths are conserved as resona…
Recent advances in theoretical atomic physics have enabled large-scale calculation of atomic parameters for a variety of atomic processes with high degree of precision. The development and application of these methods is the aim of the Iron Project. At present the primary focus is on collisional processes for all ions of iron, Fe I- FeXXVI, and other iron-peak elements; new work on radiative processes has also been initiated. Varied applications of the Iron Project work to X-ray astronomy are discussed, and more general applications to other spectral ranges are pointed out. The IP work forms t…
