Sultana N. Nahar

Electron-Ion Recombination Rate Coefficients, Photoionization Cross Sections, and Ionization Fractions for Astrophysically Abundant Elements. I. Carbon and Nitrogen

We present a comprehensive and self-consistent set of new atomic data for ionization balance in radi- atively and collisionally ionized astrophysical plasmas. Complex resonant phenomena resulting in rapid energy variation in the cross sections for photoionization and recombination require accurate and large- scale calculations, as reported. Another new development is the consideration of the uni-ed nature of the recombination process in an ab initio manner, via resonances embedded in the electron-ion continua, which have been heretofore considered as separate processes of radiative recombination and dielectronic recombination. A single set of total electron-ion recombination rate coefficients is thereby obtained as a function of electron temperature. The present calculations also meet the hitherto neglected, but theoreti- cally essential, criterion of self-consistency between the rates for the inverse processes of photoionization and recombination, ensured by describing all atomic processes with an identical set of eigenfunction expansion within the close-coupling approximation using the R-matrix method. Photoionization cross sections and total electron-ion recombination rate coefficients for the carbon and nitrogen isonuclear sequences, C IEC VI and N IEN VII, are presented. Ionization fractions in coronal equilibrium are also computed. The present photoionization cross sections have been calculated using more extensive eigen- function expansions than those in the Opacity Project. In addition to the total photoionization and recombination data, state-speci-c cross sections are also obtained for a large number of excited states for non-LTE models. Complete data sets are available electronically. Subject headings: atomic data E atomic processes E plasmas

Resonant X-ray enhancement of the Auger effect in high-Z atoms, molecules, and nanoparticles: potential biomedical applications.

It is shown that X-ray absorption can be considerably enhanced at resonant energies corresponding to K-shell excitation into higher shells with electron vacancies following Auger emissions in high-Z elements and compounds employed in biomedical applications. We calculate Auger resonant probabilities and cross sections to obtain total mass attenuation coefficients with resonant cross sections and detailed resonance structures corresponding to Kalpha, Kbeta, Kgamma, Kdelta, and Keta complexes lying between 6.4-7.1 keV in iron and 67-80 keV in gold. The basic parameters were computed using the relativistic atomic structure codes and the R-matrix codes. It is found that the average enhancement at resonant energies is up to a factor of 1000 or more for associated K --> L, M, N, O, P transitions. The resonant energies in high-Z elements such as gold are sufficiently high to ensure significant penetration in body tissue, and hence the possibility of achieving X-radiation dose reduction commensurate with resonant enhancements for cancer theranostics using high-Z nanoparticles and molecular radiosensitizing agents embedded in malignant tumors. The in situ deposition of X-ray energy, followed by secondary photon and electron emission, will be localized at the tumor site. We also note the relevance of this work to the development of novel monochromatic or narrow-band X-ray emission sources for medical diagnostics and therapeutics.

Atomic data for opacity calculations. XVIII. Photoionization and oscillator strengths of Si-like ions Si0, S2+, Ar4+, Ca6+

Photoionization cross sections, oscillator strengths and energy levels of the silicon-like ions, Si0, S2+, Ar4 and Ca6+ are calculated in the close coupling approximation using the R-matrix method. A large number of bound states with n<or=10 have been considered and oscillator strengths for transitions among all these states and photoionization cross sections of all the bound states are obtained. Partial photoionization cross sections of the ground state into various excited states of the residual ion are also obtained for each ion. Detailed comparisons have been made for the calculated energies, oscillator strengths and photoionization cross sections with available theoretical and experimental values.

Electron-Ion Recombination of Neutral Iron

The total and state-specific electron-ion recombination rate coefficients are obtained for Fe I. The calculations are carried out using a new ab initio method that incorporates both the radiative and the dielectronic recombination processes in an unified and self-consistent manner. The computations employ the close coupling approximation and the R-matrix method from atomic collision theory. A 52 state close coupling eigenfunction expansion dominated by the states of the ground 3d64s and excited 3d7, 3d64p, 3d54s2, and 3d54s4p configurations of Fe II are used in the present calculations. The important electron correlation and radiation damping effects are included via explicit coupling of autoionization and radiative channels. This is the first detailed atomic calculation for the recombination rates for Fe I. The present rates are considerably higher than the radiative recombination rates being used currently in the low-temperature region, T ≤ 104 K, whereas they are about 4 times lower than those given by the Burgess general formula for dielectronic recombination at higher temperatures. The implications of the new recombination rate coefficients and photoionization cross sections for Fe I on the ionization structure of iron in the cold neutral interstellar medium are studied. It is found that the ratio of Fe II to Fe I obtained with the new atomic data increases by a factor of about 3-30 over previous calculations.

[O ii] line ratios

Based on new calculations, we reconfirm the low- and high-density limits on the forbidden finestructure line intensity ratio [O II] I (3729)/I (3726) : limNe→0 = 1.5 and limNe→∞ = 0.35. Employing [O II] collision strengths calculated using the Breit‐Pauli R-matrix method, we rule out any significant deviation due to relativistic effects from these canonical values. The present results are in substantial agreement with older calculations by Pradhan, and validate the extensive observational analyses of gaseous nebulae by Copetti & Writzel and Wang et al. that reach the same conclusions. The present theoretical results and the recent observational analyses differ significantly from the calculations by McLaughlin & Bell and Keenan et al. The new Maxwellian averaged effective collision strengths are presented for the 10 transitions among the first five levels to enable computations of [O II] line ratios.

Monte Carlo simulations and atomic calculations for Auger processes in biomedical nanotheranostics.

We present numerical simulations of X-ray emission and absorption in a biological environment for which we have modified the general-purpose computer code Geant4. The underlying mechanism rests on the use of heavy nanoparticles delivered to specific sites, such as cancerous tumors, and treated with monoenergetic X-rays at resonant atomic and molecular transitions. X-ray irradiation of high-Z atoms results in Auger decays of photon emission and electron ejections creating multiple electron vacancies. These vacancies may be filled either be radiative decays from higher electronic shells or by excitations from the K-shell at resonant energies by an external X-ray source, as described in an accompanying paper by Pradhan et al. in this volume. Our Monte Carlo models assume normal body material embedded with a layer of gold nanoparticles. The simulation results presented in this paper demonstrate that resonant excitations via Kalpha, Kbeta, etc., transitions result in a considerable enhancement in localized X-ray energy deposition at the layer with gold nanoparticles, compared with nonresonant processes and energies. The present results could be applicable to in vivo therapy and diagnostics (theranostics) of cancerous tumors using high-Z nanoparticles and monochromatic X-ray sources according to the resonant theranostics (RT) methodology.

Close-coupling R-matrix calculations for electron-ion recombination cross sections

Close-coupling (CC) calculations of electron-ion recombination cross sections using the R-matrix method are presented and benchmarked with available experimental measurements. The electron-ion recombination process, including resonant and non-resonant recombination may be unified as a natural extension of the coupled-channel approximation, as traditionally employed for photoionization and electron-ion scattering. Recombination cross sections can be calculated to the same accuracy by employing similar eigenfunction expansions for the target ion. Detailed results are obtained for electron recombination with C V, C VI, O VIII and Fe XXV. Several sets of theoretical calculations are reported and discussed: non-relativistic CC in LS coupling, relativistic CC in the Breit-Pauli approximation, with radiative attenuation and fine structure, and the relativistic distorted-wave approximation. The theoretical results are in very good agreement with highly accurate experimental measurements at the Heidelberg test storage ring for C V, C VI and O VIII, and the electron-ion beam trap at Livermore for Fe XXV. We discuss the overall effect of radiation damping of all resonances on effective cross sections and rates, important for H- and He-like ions. In addition to agreement with experimental data, the validity of the CC calculations is demonstrated by the continuity between the calculated photorecombination, dielectronic recombination and electron impact excitation cross sections. Certain issues related to the works of Badnell et al (1998 J. Phys. B: At. Mol. Opt. Phys. 31 L239) and Robicheaux (1998 J. Phys. B: At. Mol. Opt. Phys. 31 L109) are also addressed.

Atomic data for opacity calculations: XX. Photoionization cross sections and oscillator strengths for Fe II

Large scale ab initio calculations for the radiative data of Fe II have been carried out in the close coupling (cc) approximation employing the R-matrix method and a target state expansion consisting of 83 LS terms of Fe III. All bound states of Fe II with n<or=10 and l<or=7 are considered. The results include 1301 bound states in LS coupling, oscillator strengths for 35941 transitions among the bound LS states, and detailed photoionization cross sections for all bound states. Autoionizing resonances, as well as the coupling to excited core states, enhance the photoionization cross sections substantially. The calculations of oscillator strengths have been extended beyond the requirement of the Opacity Project to include a large number of fine structure transitions in Fe II, using an algebraic transformation of the LS coupled line strength and the observed energies. The present f-values compare favourably with available experimental values and the calculations by Kurucz. However, the present results differ considerably from earlier 16-state R-matrix calculations and the new radiative data yield Rosseland mean opacities that are 50% higher. Some special features in the monochromatic opacity spectra of Fe II are also noted.

Improved collision strengths and line ratios for forbidden [O iii] far‐infrared and optical lines

Far-infrared and optical [O III] lines are useful temeprature-density diagnostics of nebular as well as dust obscured astrophysical sources. Fine structure transitions among the ground state levels 1s^22s^22p^3 \ ^3P_{0,1,2} give rise to the 52 and 88 micron lines, whereas transitions among the

Relativistic fine structure oscillator strengths for Li-like ions: C IV - Si XII, S XIV, Ar XVI, Ca XVIII, Ti XX, Cr XXII, and Ni XXVI

^3P_{0,1,2}, ,^1D_2, ^1S_0