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The electron impact partial ionization cross-sections of molecules such as methane, water and nitromethane are computed using a modified form of the binary encounter Bethe (BEB) formula. The modified form of the BEB model works on rescaling the molecular binding energies of the orbitals and the scaling of cross-sections using the electron ionization mass spectrometry data. The computed partial ionization cross-sections are consistent with the recommended data and are better than several experimental and theoretical results. The summed partial ionization cross-sections of different fragments also agree with the total ionization cross-sections obtained from BEB and the experimental data. This work highlights the utility of mass spectrometry in the modeling and interpretation of the ionization cross-section data. The limitations and the advantages of the modified form of the BEB model are also discussed.

This paper presents an analysis of data on the cross sections of elastic and inelastic collisions of electrons with noble gases, alkali and other atoms. For the selected sets of experimental and theoretical data, optimal analytical formulas are found, and approximation coefficients are calculated. The obtained semi-empirical formulas reproduce the values of the transport (diffusion), excitation and ionization cross sections for noble gases. Much attention is paid to the ionization cross sections of metal atoms, which are often present as an impurity in gas-discharge plasma. The approximation formulas reproduce the values of the ionization cross sections for hydrogen, metal and other elements in a wide range of energies with accurate orders of errors of the available theoretical and experimental data. For some elements with a two-hump plot of the dependence of the ionization cross section on the collision energy, it is proposed to use a two-term formula that takes into account ionization from both external and internal shells.

The ionization data of a neutral molecule are crucial to model the energy deposition and dissociative ionization process. We study theoretically the electron impact ionization process and report on the dissociative ionization cross sections of the tungsten hexafluoride cations invoking the modified-binary-encounter-Bethe model. In this model, the binary-encounter-Bethe model is modified by applying the transformation to the binding energies of the molecular orbitals and then normalizing the partial ionization cross sections of the cations using the branching ratios. The normalization is performed at a particular energy and ensures that the branching ratios of different fragments are summed to unity. The model yielded satisfactory results for both the singly and doubly ionized ions. The approach validates the results of Basner et al. The advantages and limitations of this model are also discussed. This work corroborates the importance of mass spectrometry data in the proper understanding of the ionization process.

In an effort to measure electron-impact ionization (EII) cross-sections of He-like Fe24+ at the electron beam ion trap (EBIT) facility of the National Institute of Standards and Technology (NIST), we have experimentally determined the corrections to the nominal beam energy determined by the voltages applied to the EBIT. High-resolution X-ray spectra were recorded at nominal electron beam energies between 6660 eV and 6750 eV using X-ray microcalorimetry based upon an array of 192 transition-edge sensors (TES). A large-scale collisional-radiative simulation of the non-Maxwellian EBIT plasma using relevant atomic data calculated with Flexible Atomic Code allowed us to determine the space-charge correction due to the electron beam including the neutralization factor by the ion cloud of the EBIT.

The paper presents an analysis of data on the cross sections of electron impact ionization of atoms of alkali metals, hydrogen, noble gases, some transition metals and Al, Fe, Ni, W, Au, Hg, U. For the selected sets of experimental and theoretical data, an optimal analytical formula is found and approximation coefficients are calculated. The obtained semi-empirical formula reproduces the values of the ionization cross sections in a wide range of energies with an accuracy of the order of error of the available theoretical and experimental data.

In the current work, we study the intense laser pulse influences on the behaviors of the first excitonic transition in a core/shell quantum dot submitted to an electric field. Therefore, the exciton binding energy and the mean distance between the correlated electron–hole pair are discussed, considering the electric field and laser strength. Our calculations show that both external fields play significant repulsive effects. Through their effects, they oppose the attractive nature of the Coulomb potential between the correlated pair, which decreases the excitonic binding energy. We also analyze the dissociation process by determining the photo-ionization cross-section (PICS). Our findings show that the peaks of the PICS redshift when the shell thickness b−a increases. For a given core radius, the laser and electric field induce a shift toward the low-energy region for the PICS; this displacement is more pronounced for the laser case. Our study also compares simple quantum dots and core/shell quantum dots to show the effect of the inner radius on the obtained results. Our theoretical results can lead to promising applications of exciton-based devices controlled by sizes and external fields.

In the present investigation, the plane-wave Born approximation was employed to calculate the total ionization cross sections by electron impact of methanol, ethanol and 1-propanol from the threshold of ionization to 10 MeV. This method requires continuum generalized oscillator strengths (CGOSs). The two different semi-phenomenological expressions of CGOS, given by Mayol and Salvat and Weizsacker and Williams, along with approximated form of the continuum optical oscillator strength (COOS) by Khare et al. were used. Furthermore, the average of the above two CGOSs was also used. The calculated ionization cross sections were compared to the available previous theoretical results and experimental data. Out of three CGOSs, the present results with the average CGOS were found in good agreement with the available experimental results for all the considered molecules. Collision parameters CRP were also calculated from 0.1 to 100 MeV and the calculations were found to be in excellent agreement with the experimental results of Reike and Prepejchal.

The injection of energetic neutral particles into the plasma of magnetic confinement fusion reactors is a widely-accepted method for heating such plasmas; various types of neutral beam are also used for diagnostic purposes. Accurate atomic data are required to properly model beam penetration into the plasma and to interpret photoemission spectra from both the beam particles themselves (e.g. beam emission spectroscopy) and from plasma impurities with which they interact (e.g. charge exchange recombination spectroscopy). This paper reviews and compares theoretical methods for calculating ionization, excitation and charge exchange cross sections applied to several important processes relevant to neutral hydrogen beams, including H + Be 4+ and H + H + . In particular, a new cross section for the proton-impact ionization of H (1s) is recommended which is significantly larger than that previously accepted at fusion-relevant energies. Coefficients for an empirical fit function to this cross section and to that of the first excited states of H are provided and uncertainties estimated. The propagation of uncertainties in this cross section in modeling codes under JET-like conditions has been studied and the newly-recommended values determined to have a significant effect on the predicted beam attenuation. In addition to accurate calculations of collisional atomic data, the use of these data in codes modeling beam penetration and photoemission for fusion-relevant plasma density and temperature profiles is discussed. In particular, the discrepancies in the modeling of impurities are reported. The present paper originates from a Coordinated Research Project (CRP) on the topic of fundamental atomic data for neutral beam modeling that the International Atomic Energy Agency (IAEA) ran from 2017 to 2022; this project brought together ten research groups in the fields of fusion plasma modeling and collisional cross section calculations. Data calculated during the CRP is summarized in an appendix and is available online in the IAEA’s atomic database, CollisionDB.

In the paper a SOLPS-ITER modeling of H-Mode scenarios with different seed impurity gases (N, Ne, Ar, Kr) is performed for ASDEX Upgrade geometry. These gases are compared from the point of view of their radiation efficiency and compression in the divertor, which is generally understood as the ratio of the divertor to upstream density. Three seeding levels of each impurity gas are considered: trace impurity level, level sufficient to radiate half of the incoming power and a so high seeding rate that the X-point radiator (XPR) starts to form. It is demonstrated that Ne has the lowest compression, the compression of Ar is bigger than that of N, and Kr has the best compression among gases considered. Such a ranking corresponds to the ranking of the impurity neutral atom ionization length, which for Kr is the shortest not only due to the smallest first ionization potential, but also due to the biggest ionization cross-section and the biggest mass (or the smallest thermal velocity). Additionally, for the given level of the radiated power fraction frad the seeding of Kr results in the smallest (among other radiants) effective charge Zeff in the confined region, which even for the proximity to XPR does not exceeds 1.5. It appears that the impurity compression strongly depends on whether coronal model or collisional-radiative (CR) one is used for the ionization/recombination rates calculation, or, in other words, whether such processes as step ionization (from excited levels) and 3-body recombination are taken into account. Since for Ar and Kr no results of CR model calculations are available in ADAS database used in SOLPS, the values of compression computed here for these radiants with coronal rates are underestimated. The compression appears to be more sensitive to the neutrals ionization rate than to the details of neutral flow from divertor to the pump, including interaction between neutral species.

The phase diagram of water harbors controversial views on underlying structural properties of its constituting molecular moieties, its fluctuating hydrogen-bonding network, as well as pair-correlation functions. In this work, long energy-range detection of the X-ray absorption allows us to unambiguously calibrate the spectra for water gas, liquid, and ice by the experimental atomic ionization cross-section. In liquid water, we extract the mean value of 1.74 ± 2.1% donated and accepted hydrogen bonds per molecule, pointing to a continuousdistribution model. In addition, resonant inelastic X-ray scattering with unprecedented energy resolution also supports continuous distribution of molecular neighborhoods within liquid water, as do X-ray emission spectra once the femtosecond scattering duration and proton dynamics in resonant X-ray–matter interaction are taken into account. Thus, X-ray spectra of liquid water in ambient conditions can be understood without a two-structure model, whereas the occurrence of nanoscalelength correlations within the continuous distribution remains open.