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1. Partial Photoionization Cross Sections of Chromium from the Ground and Excited States

   https://doi.org/10.3390/atoms8030051  

   Zatsarinny, Oleg; Tayal, Swaraj (September 2020, Atoms)

   null (Ed.)

   Partial and total photoionization cross sections of iron-peak elements are important for the determination of abundances in late-type stars and nebular objects. We have investigated photoionization of neutral chromium from the ground and excited states in the low energy region from the first ionization threshold at 6.77 eV to 30 eV. Accurate descriptions of the initial bound states of Cr I and the final residual Cr II ionic states have been obtained in the multiconfiguration Hartree-Fock method together with adjustable configuration expansions and term-dependent non-orthogonal orbitals. The B-spline R-matrix method has been used for the calculation of photoionization cross sections. The 194 LS final ionic states of Cr II 3d44s, 3d34s2, 3d5, 3d44p, and 3d34s4p principal configurations have been included in the close-coupling expansion. The inclusion of all terms of these configurations has significant impact on the near-threshold resonance structures as well as on the nonresonant background cross sections. Total photoionization cross sections from the ground 3d54sa7S and excited 3d54sa5S, 3d44s2a5D, 3d54pz5P, and 3d44s4py5P states of Cr I have been compared with other available R-matrix calculation to estimate the likely uncertainties in photoionization cross sections. We analyzed the partial photoionization cross sections for leaving the residual ion in various states to identify the important scattering channels, and noted that 3d electron ionization channel becomes dominant at higher energies. 

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2. Benchmark PhotoIonization Cross-Sections of Neutral Scandium from the Ground and Excited States

   https://doi.org/10.3390/atoms9040083  

   Tayal, Swaraj S.; Zatsarinny, Oleg (December 2021, Atoms)

   The B-spline R-matrix method has been used to investigate cross-sections for photoionization of neutral scandium from the ground and excited states in the energy region from the 3d and 4s valence electron ionization thresholds to 25 eV. The initial bound states of Sc and the final residual Sc+ ionic states have been accurately calculated by combining the multiconfiguration Hartree-Fock method with the frozen-core close-coupling approach. The lowest 20 bound states of Sc I belonging to the ground 3d4s2 and excited 3d24s, 3d24p, 3d4s4p, 4s24p, and 3d3 configurations have been considered as initial states. The 81 LS final ionic states of Sc+ belonging to the terms of 3p63d2, 3p63d4l (l = 0–3), 3p63d5l (l = 0–3), 3p63d6s, 3p64s2, 3p64s4l (l = 0–3), 3p64s5l (l = 0–1), and 3p64p2 configurations have been included in the final-state close-coupling expansion. The cross-sections are dominated by complicated resonance structures in the low energy region converging to several Sc+ ionic thresholds. The inclusion of all these final ionic states has been noted to significantly impact the near-threshold resonance structures and background cross-sections. The important scattering channels for leaving the residual ion in various final states have been identified, and the 3d electron ionization channels have been noted to dominate the cross-sections at higher photon energies. 

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3. Double Photoionization of Atomic Carbon

   https://doi.org/10.3390/atoms10010023  

   Yip, Frank L (March 2022, Atoms)

   Double photoionization events provide a direct evaluation of electron correlation. The recent focus on few-electron targets continues to reveal the consequences of electron correlation for targets that possess several electrons. We consider the double photoionization of the 2p2 valence electrons of atomic carbon and focus on the first energetically accessible final-state symmetries that originate from coupling the active electrons in 3P configurations, which are doubly ionized by a single photon. Comparison of this process in carbon with neon provides an analogous case for the resulting final-state symmetries within the framework where the ejected electrons are influenced by the remaining bound electrons in a frozen-core approximation. Choosing this symmetry allows for comparison with previous theoretical results for total and energy sharing cross-sections of carbon. Fully differential cross-sections for both carbon and neon are also compared. 

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4. New O Partial Photoionization Cross Sections Resolve Ionospheric EUV Remote Sensing Issues

   https://doi.org/10.1029/2023JA031533  

   Meier, R_R; Soto, Emmaris; Evans, J_Scott; Stephan, Andrew_W; Tashiro, Motomichi (October 2023, Journal of Geophysical Research: Space Physics)

   Abstract The ionospheric O⁺number density can be measured remotely during the day by observing its optically thick 83.4 nm radiance. Some ambiguity is present in the process of retrieving the density due to uncertainties in the initial excitation rate. This can be removed by observing a companion optically thin emission at 61.7 nm originating from the O⁺(3s²P) state, providing that the ratio of the initial excitation rates is known. Analyses of ICON EUV data using an 83.4/61.7 emission ratio of order 10 result in O⁺densities lower by ∼2 than other measurements. Key to relating the two emissions is accurate knowledge of the partial photoionization cross sections and the spectroscopy of O⁺—the topic of this paper. Up to now, no independent evaluation of the ratio of the 83.4/61.6 emission ratio exists. The recent availability of state‐of‐the‐art calculations of O partial photoionization cross sections into a variety of O⁺states presents an opportunity to evaluate the O⁺(2p⁴⁴P)/O⁺(3s²P) ionization rate ratio. We calculate excitation of these parent states of the emissions including both direct and cascade excitation from higher lying O⁺energy states. The resulting theoretical prediction gives ratios that range from 13.5 to 12 from solar minimum to maximum, larger than the value of 10 used by the ICON 83.4 and 61.7 nm algorithm. The higher theoretical values for the ratio reconcile the ∼2 discrepancy between simultaneous ICON and other electron density measurements. 

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5. Rate coefficients for rotational state-to-state transitions in H ₂ O + H ₂ O collisions for cometary and planetary applications, as predicted by mixed quantum-classical theory

   https://doi.org/10.1051/0004-6361/202245699  

   Mandal, Bikramaditya; Babikov, Dmitri (March 2023, Astronomy & Astrophysics)

   Aims. We present new calculations of collision cross sections for state-to-state transitions between the rotational states in an H 2 O + H 2 O system, which are used to generate a new database of collisional rate coefficients for cometary and planetary applications. Methods. Calculations were carried out using a mixed quantum-classical theory approach that is implemented in the code MQCT. The large basis set of rotational states used in these calculations permits us to predict thermally averaged cross sections for 441 transitions in para- and ortho-H 2 O in a broad range of temperatures. Results. It is found that all state-to-state transitions in the H 2 O + H 2 O system split into two well-defined groups, one with higher cross-section values and lower energy transfer, which corresponds to the dipole-dipole driven processes. The other group has smaller cross sections and higher energy transfer, driven by higher-order interaction terms. We present a detailed analysis of the theoretical error bars, and we symmetrized the state-to-state transition matrixes to ensure that excitation and quenching processes for each transition satisfy the principle of microscopic reversibility. We also compare our results with other data available from the literature for H 2 O + H 2 O collisions. 

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