Total Ionization Research Articles

Theoretical studies on the scattering of e± off the C2H2 molecule

Abstract By employing previous models [15,18], we report the differential, integrated elastic, inelastic, total (elastic+inelastic), viscosity and momentum transfer cross sections of e±- C2H2 collision dynamics, for the energy range of 1 eV-1 MeV. This report also incorporates Sherman spin polarization function and total ionization cross section. This work provides the first comprehensive study of electron/positron scattering from C2H2 over such a wide energy range. A complex optical model potential (OMP) has been used to represent the projectile-atom interaction. Relativistic Dirac equation has been solved, to get phase-shifts, needed for the calculations of scattering observables, using OMP. Our results are compared with the existing experimental data and theoretical calculations.

A comparative study of total and partial ionization cross sections, branching ratios and fragmentation patterns of XH4 (X = C, Si, Ge, Sn, Pb)

The formation and decomposition of SnH4 has been recently reported using electron ionization mass spectrometry (J. Am. Soc. Mass Spectrom. 35 (2024) 1523 and J. Vac. Sci. Technol. A 41 (2023) 063209) due to its importance in tin contamination cleaning in extreme ultraviolet lithography. A comprehensive understanding of the fragment patterns of SnH4 requires total and partial ionization cross sections of SnH4. However, there is limited availability of experimental and theoretical ionization data for SnH4. We report the electron-impact ionization fragmentation patterns of XH4 (X = C, Si, Ge, Sn, Pb) and should provide missing data, especially for SnH4 and PbH4. Total ionization cross sections are calculated using the Binary Encounter Bethe (BEB) method. Partial ionization cross sections and branching ratios are determined using mass spectrum data (MSD) and Huber et al’s method. Finally, we compare the calculated percentage abundances for the fragments of XH4 with experimental measurements.

Cross sections for electron scattering from atomic gallium

Abstract The relativistic convergent close-coupling method was applied to calculate cross sections for electron scattering on atomic gallium. The integrated and momentum-transfer cross sections for elastic scattering are presented from the 4 s 2 4 p 4P 1 / 2 , 3 / 2 electronic states for incident energies between 0.03 eV and 1000 eV. Integrated excitation cross sections are also presented from these initial states to the 4 s 2 4 [ d , f ] , 4 s 2 5 [ s , p , d ] , 4 s 2 6 [ s , p ] and 4 s 2 7 s manifolds, as well as cross sections for excitation of the 4 s 2 4 p 2P 1 / 2 state to the 4 s 2 4 p 2P 3 / 2 state. Estimates were presented for the total single ionisation cross section and total cross section for scattering on gallium in the 4 s 2 4 p 2P 1 / 2 , 3 / 2 states, including direct ionisation from the 4p, 4s and 3d electrons, and excitation-autoionisation contributions from the 4s and 3d electrons. The estimated total single ionisation cross section was found to agree well with existing experimental data.

Total ionization dose and electromagnetic pulse synergistic effects on low dropout linear regulator

As a power management chip widely used in various electronic systems, the low dropout regulator (LDO) plays a crucial role in the normal operation of electronic systems. Ionizing radiation and electromagnetic pulse (EMP) radiation can cause interference and damage to the LDO, posing risks to the proper functioning of electronic systems in large-scale scientific devices. In this study, through separate experimental investigations on the Total Ionizing Dose (TID) effects, EMP effects, and synergistic effect of the LDO, it was found that parameters such as the LDO output voltage decreases with increasing irradiation dose, with more severe degradation observed under grounded bias. The EMP effects mainly cause oscillations in the LDO output voltage and a slight increase in its mean value. The results of the synergistic effect experiments indicate that there is a certain synergistic interaction between the TID effects and the EMP effects. The synergistic effects lead to an increase in the amplitude of the oscillations and changes in the mean value of the output voltage.

An Enhanced LPRAFF with Tri-State Inverter Embedded Non-Clock Gating via the CT-GWO Algorithm

Since a long time ago, it has been understood how radiation affects digital circuits, particularly those using the Complementary Metal Oxide Semiconductor (CMOS) model. Total Ionisation Dose (TID) and Single Event Effects (SEE) are the two most significant radiation effects. Depending on the gate input count, the complexity of the circuit will rise, which will worsen the radiation and raise the cumulative dose levels. The incremental dose level affects the circuit parameter failure, which affects how well the logic design functions. Many authors concentrate on minimising the effects of radiation while preventing function loss, but these extra efforts use excess energy. To improve the efficiency of the Low Power Radiation Aware (LPRA) circuit, this paper introduces optimisation concepts in a Flip Flop (FF) architecture named Chaos Theory-based Grey Wolf Optimised FF (CT-GWOFF). First, compute each component's radiation response using a physics-based modelling strategy. To minimise undesirable latches and disable the inverter chain when the input data remain constant, a tri-state inverter, incorporating a non-clocked gating mechanism, is provided. This prevents repeated transitions of delayed clock signals. Moreover, the proposed model is implemented in FFs for simulation purposes, making it more cognizant of radiation effects and power consumption. Using the HSPICE tool, the performance of the suggested circuit design is evaluated at the 16 nm CMOS Predictive Technology Model (PTM).

Numerical simulation of dynamics behavior of pre-ionized pulsed-DC helium plasma jets at atmospheric pressure

A two-dimensional axisymmetric fluid model was established to investigate the dynamic behavior of pre-ionized pulsed-direct-current helium plasma jets at atmospheric pressure. Our simulation results show that, at a relatively low pre-ionization level, the electron number density is reduced and the streamer propagation is decelerated before the plasma jet is ejected from the tube, which is attributed to the inhibitory effect of a recombination process between the positive ions in the streamer and the seed electrons near the anode. As the pre-ionization reaches a relatively high level, the electron number density is larger than that without pre-ionization before the plasma jet is ejected from the tube, which originates from the promotion effect of decreased breakdown voltage. These two competing mechanisms jointly dominate the dynamic behavior of gas discharge in the presence of pre-ionization. After the plasma jet is ejected from the tube, the enhanced discharge power is responsible for the strengthened electric field in the streamer head, augmented total ionization rate, accelerated streamer propagation, and increased number density of electrons and active species, whatever the pre-ionization density is. With the increase in pre-ionization density, the plasma jet length, streamer propagation speed, discharge power, and discharge energy exhibit the initial increase and subsequent decrease variation trend. The optimal enhancement effect is obtained at the pre-ionization density of 6 × 1012 m−3, with the plasma jet lengthened by 28.4% and the energy deposition efficiency enhanced by 28.1%.

Investigations into the Impact of Deposition or Growth Techniques on the Field Oxide TID Response for 4H-SiC Space Applications

The total ionising dose (TID) reliability of a phosphorous pentoxide (P2O5) treated SiO2 (silicon dioxide) layer is compared for the first time to other industrially relevant oxides formed on 4H-silicon carbide (SiC). Metal-oxide-semiconductor capacitors (MOSCAPs) are characterised before and after irradiation to ascertain changes in flat band voltage shift, leakage current, and dielectric breakdown (BV). Secondary ion mass spectrometry (SIMS) profiling reveals a significant phosphorus concentration near the SiO2/SiC interface, which led to improved TID resistance. The P2O5 treated oxide had the lowest leakage current at high voltage bias due to the high-temperature (1,000°C) anneal, though it had a significantly negative flat band voltage due to the high concentration of deposited phosphorus atoms. The thermal and P2O5 oxides demonstrated a TID resistance, suffering only minor shifts in flat band voltage, while the P2O5 oxide suffered the smallest decrease in its BV and the smallest leakage current rise, post-irradiation.

Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran.

The interactions of electrons with molecular systems under various conditions are essential to interdisciplinary research fields extending over the fundamental and applied sciences. In particular, investigating electron-induced ionization and dissociation of molecules may shed light on the radiation damage to living cells, the physicochemical processes in interstellar environments, and reaction mechanisms occurring in combustion or plasma. We have, therefore, studied electron-induced ionization and dissociation of the gas phase 3,4-dihydro-2H-pyran (DHP), a cyclic ether appearing to be a viable moiety for developing efficient clinical pharmacokinetics and revealing the mechanisms of biofuel combustion. The mass spectra in the m/z = 10-90 mass range were measured at several different energies of the ionizing electron beam using mass spectrometry. The mass spectra of DHP at the same energies were simulated using on-the-fly semi-classical molecular dynamics (MD) within the framework of the QCxMS formalism. The MD settings were suitably adjusted until a good agreement with the experimental mass spectra intensities was achieved, thus enabling a reliable assignment of cations and unraveling the plausible fragmentation channels. Based on the measurement of the absolute total ionization cross section of DHP (18.1 ± 0.9) × 10-16cm2 at 100eV energy, the absolute total and partial ionization cross sections of DHP were determined in the 5-140eV electron energy. Moreover, a machine learning algorithm that was trained with measured cross sections from 25 different molecules was used to predict the total ionization cross section for DHP. Comparison of the machine learning simulation with the measured data showed acceptable agreement, similar to that achieved in past predictions of the algorithm.

Isomeric effects on the electron impact scattering for selected five membered heterocyclic ring molecules

We present electron scattering cross-sectional data for selected isomers of the five-membered ring molecules, specifically oxazole and isoxazole, thiazole and isothiazole, and imidazole and pyrazole. The ab-initio R-matrix method, incorporating static exchange polarization approximations, is employed for this calculation from energy range 0.1 eV to 20 eV. Three shape resonances are identified and characterized in each system, consisting of two π* and one σ* shape resonances. Notably, thiazole and isothiazole exhibit additional σ* resonance which is which is at a lower energy than other σ* resonance. The calculated resonance positions align well with available experimental as well as theoretical data. We also performed electronic structure calculations to aid in characterization of resonances. Comparison of the scattering cross-sectional data with their respective isomers reveal marginal differences in the magnitude of the elastic cross section particularly below 1 eV. This discrepancy may be attributed to variations in the long-range electronic dipole contribution to the electron-molecule interaction process. Further, to understand dependency of dipole moment on elastic cross section, we performed a fitting procedure for the elastic cross sections at 0.1 eV with square of the dipole moment of all the five membered ring molecules studied here. The fitting formula so obtained was used to estimate the cross section for other three five membered ring molecules: Furan, Thiophene and Pyrrole. Additionally, total ionization cross sections are computed using the binary-encounter-Bethe (BEB) model, demonstrating nearly identical results when compared with their isomers. Our findings offer insights into the influence of structural changes on the electron scattering data, providing guidance for other theoretical investigations.

Relativistic calculations for total energies, ionization energies, and one-electron binding energies for Neodymium ions Nd I to Nd[formula omitted]

We present the results of calculations for the total energies, ionization energies, and one-electron binding energies for ground-state configurations of neodymium ions Nd I to Nd59+. These calculations are based on the Dirac–Fock approximation taking the Breit and quantum electrodynamics corrections into account. The configuration interaction method, taking into account all relativistic configurations corresponding to the non-relativistic one, is used to obtain total energies and wave functions in the intermediate coupling scheme. Comparison is given with other available data.

Calculations of Positron Scattering from Boron, BH, BF, BF2, and BF3

The single-center convergent close-coupling (CCC) method is applied to calculate positron scattering from boron. A model potential approach is utilized to extract the positronium formation, direct ionization, and values between the positronium formation and ionization thresholds. We present results for total, electron loss, elastic, momentum transfer, total bound state excitation, positronium formation, direct ionization, stopping power, and mean excitation energy from 10−5 eV to 5000 eV. For boron, there is only one other set of theoretical positron calculations for elastic and momentum transfer above 500 eV, which is in excellent agreement with the current CCC results. Using the current results for boron atoms and previous CCC calculations for hydrogen and fluorine atoms, positron scattering from BF, BF2, BF3, and BH molecules is calculated for energies between 0.1 eV and 5000 eV with a modified independent atom approach.

Electron Impact Single Ionization Cross Sections of Ar+ Ion

Binary encounter approximation has been used for theoretical calculations of electron impact single ionization cross sections of singly ionized Ar atom at ground state in the energy range of 29.1eV to 2495.1 eV/amu. The cross sections for energy transfer given by Vriens’ and quantum mechanical Hartree-Fock velocity distributions for target electron have been used in the calculation. The contributions in total single ionization cross sections from 3p and 3s subshells are observed higher than from 2p, and the contributions from 3p first increases with impact energy and then decreases with increase of impact energy whereas the contribution from 3s decreases with impact energy. About 69% of results have ratio factors ≤ 1.5 and 59% have values 1.25. Major contributions to the total ionization cross sections are from 3p and 3s for direct single ionization.

Differential elastic scattering and electron-impact ionization cross sections of nitrous oxide

With the aim of providing datasets for simulations of electron transport processes in the upper atmosphere, we measured singly differential elastic electron scattering and doubly differential electron-impact ionization cross sections of nitrous oxide. These measurements were conducted for primary electron energies between 30 eV and 1 keV in the angular range of 20°–150°. Secondary electron energies spanned from 4 eV to approximately half of the primary electron energy. In addition to the measurements, the differential elastic scattering cross sections of nitrous oxide were calculated using the IAM-SCAR + I model. Furthermore, the singly differential and total ionization cross sections of nitrous oxide were obtained by integrating the doubly differential ionization cross sections over emission angle and over both emission angle and secondary electron energy, respectively. These cross sections were compared to calculations performed using the BEB model and to experimental results of other groups, who determined the total ionization cross sections of nitrous oxide by collecting ions generated during electron impact.Graphical abstract

Scattering of e ± by H-isonuclear series

Calculations are presented for elastic differential and integrated cross-sections like elastic, momentum transfer, viscosity, inelastic, total (elastic + inelastic) and total ionization along with the Sherman functions for electrons and positrons scattering from hydrogen isonuclear series at incident energies from 1 eV to 1 MeV. To describe the scattering from neutral atoms, this work employs the relativistic Dirac partial wave (phase-shift) analysis with a short-range complex optical-potential model (OPM), comprising static, polarization, exchange (for electrons only), and absorption potentials. This potential is supplemented by the modified Coulomb potential for the same purpose for a charged atom. A reasonable agreement is found when we compare our computed results with available experimental data and other theoretical computations.

Towards adiabatic-connection interpolation model with broader applicability

The adiabatic connection integrand interpolation (ACII) method represents a general path for calculating correlation energies in electronic systems within the density functional theory. ACII functionals include both exact-exchange and the second-order correlation energy, as well as an interpolating function toward the strictly correlated electron (SCE) regime. Several interpolating functions have been proposed in the last years targeting different properties, yet an accurate ACII approach with broad applicability is still missing. Recently, we have proposed an ACII functional that was made accurate for the three-dimensional (3D) uniform electron gas as well as for model metal clusters. In this paper we present an ACII functional (named genISI2), which is very accurate for both three-dimensional (3D) and two-dimensional (2D) uniform electron gases and for the quasi-2D infinite-barrier model, where most of the exchange-correlation functionals fail badly, as well as for strongly correlated two-electrons systems. Using the exact-exchange Kohn-Sham orbitals, we have also assessed the genISI2 for various molecular systems, showing a superior performance with respect to the other ACII methods for total energies, atomization energies, and ionization potentials. The genISI2 functional can thus find application in a broad range of systems and properties. Published by the American Physical Society 2024

Relativistic Fully Self-Consistent GW for Molecules: Total Energies and Ionization Potentials.

The fully self-consistent GW (scGW) method with an iterative solution of the Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we present a relativistic version of scGW for molecules containing heavy elements using the exact two-component (X2C) Coulomb approximation. We benchmark SOC-81 data set containing closed shell heavy elements for the first ionization potential using the fully self-consistent GW as well as one-shot GW. The self-consistent GW provides superior results compared to G0W0 with PBE reference and comparable results to G0W0 with PBE0 while also removing the starting point dependence. The photoelectron spectra obtained at the X2C level demonstrate very good agreement with the experimental spectra. We also observe that scGW provides very good estimation of ionization potential for the inner d-shell orbitals. Additionally, using the well-conserved total energy, we investigate the equilibrium bond length and harmonic frequencies of a few halogen dimers using scGW. Overall, our findings demonstrate the applicability of the fully self-consistent GW method for accurate ionization potential, photoelectron spectra, and total energies in finite systems with heavy elements with a reasonable computational scaling.

Validation of SOLPS-ITER simulations against the TCV-X21 reference case

This paper presents a quantitative validation of Scrape-Off Layer Plasma Simulation-ITER (SOLPS-ITER) simulations against the TCV-X21 reference case and provides insights into the neutral dynamics and ionization source distribution in this scenario. TCV-X21 is a well-diagnosed diverted L-mode sheath-limited plasma scenario in both toroidal field directions, designed specifically for the validation of turbulence codes (Oliveira, Body et al 2022 Nucl. Fusion 62 096001). Five new, neutrals-related observables are added here to the extensive, publicly available TCV-X21 dataset. These are three deuterium Balmer lines in the divertor and neutral pressure measurements in the common and private flux regions. The quantitative agreement metric used in the validation is combined with the conjugate gradient method to approach the SOLPS-ITER input parameters that return the best overall agreement with the experiment. A proof-of-principle test of this method results in a modest improvement in the level-of-agreement; the shortcomings impacting the result and how to improve the methodology are discussed. Alternatively, a scan of the particle and heat diffusion coefficients shows an improvement of 10.4% in the level-of-agreement, approximately twice as high as that achieved by the gradient method. This result is found for an increased transport coefficient compared to what is usually used for TCV L-mode plasmas. The simulations further indicate that ∼65% of the total ionization occurs in the SOL, from which ∼70% in the divertor regions, despite being a sheath-limited regime, motivating the inclusion of self-consistent neutral models in future turbulence simulations on the path towards improved agreement with the experiment.

The Astrochemistry Low-energy Electron Cross-Section (ALeCS) database

Context. Electron–molecule interaction is a fundamental process in radiation-driven chemistry in space, from the interstellar medium to comets. Therefore, knowledge of interaction cross sections is key. There have been a plethora of both theoretical and experimental studies of total ionization cross sections spanning from diatomics to complex organics. However, the data are often spread over many sources or are not public or readily available. Aims. We introduce the Astrochemistry Low-energy Electron cross-section (ALeCS) database. This is a public database for electron interaction cross sections and ionization rates for molecules of astrochemical interest. In particular, we present here the first data release, comprising total ionization cross sections and ionization rates for over 200 neutral molecules. Methods. We include optimized geometries and molecular orbital energies at various levels of quantum chemistry theory. Furthermore, for a subset of the molecules, we have calculated ionization potentials. We computed the total ionization cross sections using the binary-encounter Bethe model and screening-corrected additivity rule, and we computed ionization rates and reaction network coefficients for molecular cloud environments. Results. We present the cross sections and reaction rates for >200 neutral molecules ranging from diatomics to complex organics, with the largest being C14H10. We find that the screening-corrected additivity rule cross sections generally significantly overestimate experimental total ionization cross sections. We demonstrate that our binary-encounter Bethe cross sections agree well with experimental data. We show that the ionization rates scale roughly linearly with the number of constituent atoms in the molecule. Conclusions. We introduce and describe the public ALeCS database. For the initial release, we include total ionization cross sections for >200 neutral molecules and several cations and anions calculated with different levels of quantum chemistry theory, the chemical reaction rates for the ionization, and network files in the formats of the two most popular astrochemical networks: the Kinetic Database for Astrochemistry, and UMIST. The database will be continuously updated for more molecules and interactions.

Dichotomy of the description of the elastic and electronically inelastic scattering of electrons by methane

The interaction between electrons and methane is studied with a particular focus on describing the dynamics of elastic and electronic excitation processes under the influence of the multichannel coupling effects. Elastic and electronically inelastic integral and differential cross sections are reported. These cross sections were calculated with the Schwinger multichannel method implemented with norm-conserving pseudopotentials within the minimal orbital basis for single-configuration interaction approach with up to 181 open channels. While an excellent agreement with previously published data is found in the elastic channel, the comparisons involving electronic excitation cross sections reveal significant discrepancies. Furthermore, the lack of reliable experimental data regarding the electronically inelastic channels hampers a more detailed analysis of the theoretical results. Additionally, total ionization and total cross sections for electron collisions with methane are also presented. By highlighting the current theoretical challenges in dealing with electron-induced electronic excitation of molecules, we seek to contribute to a deeper understanding of this scattering process and, thus, pave the way for future research.

Conformer-Selective Photoelectron Circular Dichroism.

Conformational flexibility and chirality both play a key role in molecular recognition. It is therefore very useful to develop spectroscopic methods that simultaneously probe both properties. It has been theoretically predicted that photoelectron circular dichroism (PECD) should be very sensitive to conformational isomerism. However, experimental proof has been less forthcoming and only exists for a very few favorable cases. Here, we present a new PECD scheme based on resonance-enhanced two-photon ionization (RE2PI) using UV/Vis nanosecond laser excitations. The spectral resolution obtained thereby guarantees conformer-selectivity by inducing resonant conformer-specific ππ* S1←S0 transitions. We apply this experimental scheme to the study of chiral 1-indanol, which exists in two conformers linked by a ring inversion and defined by the position of the hydroxyl group, namely axial and equatorial. We show that the PECD of the equatorial and axial forms considerably differ in sign, magnitude and shape. We also discuss the influence of the total ionization energy, vibronic excitation of intermediate and final states, and relative polarization of the excitation and ionization lasers. Conformer-specificity adds a new dimension to the applications of PECD in analytical chemistry addressing now the general case of floppy systems.