Continuum Distorted Wave-eikonal Initial State Research Articles

Ionization of uracil molecule in collisions with 2.5-MeV/u Si12+ ions

The energy and angular distribution of electron emission from a RNA base molecule, uracil (C 4 H 4 N 2 O 2), are investigated in collisions with 2.5-MeV/u Si12+ ions under high perturbation strength. The absolute double differential cross sections (DDCS) are measured using electron spectroscopy for emission angles between 20° to 160° in the electron energy range 1-620 eV. The single differential cross sections (SDCS) are evaluated by integrating the DDCS over emission angles or energies. The measured cross sections (DDCS and SDCS) are compared with the state-of-the-art continuum distorted wave-eikonal initial state (CDW-EIS) theoretical model. The DDCS obtained by the CDW-EIS is found to provide better agreement with the measurements in the backward angles. With an increase in perturbation strength from 0.5 to 1.19 a.u., the DDCS is found to increase by 10 times in comparison to the earlier reported uracil data for 3.5-MeV/u bare C-ions [Phys. Rev. A 87, 032716 (2013)]. The significant enhancement in the TCS is found for the total cross section in case of Si12+ ions over that predicted by a scaling law as derived for lower charge state projectiles. The forward-backward angular asymmetry is found to increase monotonically with the velocity of emitted electrons and shows very good agreement with the model. For a comparative study, the DDCS is also measured for oxygen molecule using same ion impact, which is found to be about ten times lower than that for the uracil. The forward-backward angular asymmetry for oxygen is found to be almost the same as uracil.

Dynamic effective charge in the continuum of the CDW-EIS model for ionization in ion–atom collisions: angular and energy dependence

In this work, a dynamic charge is employed in the continuum distorted wave–eikonal initial state theoretical model to describe the non-Coulomb potential of the residual target for single ionization in bare ion–multielectron atom collisions. A comparison between the well-known Belkić prescription and the effective charge depending on emission angle and energy in the final residual-target continuum state is shown. The obtained results show that this effective charge improves the description of double-differential cross sections for backward emission angles over the whole emission energy range allowing the calculation of simple differential and total cross sections.

Electron Emission Cross Section from Methane under 250 keV Proton Impact

We measure double differential cross sections (DDCS) of electrons emitted from CH4 molecules in collisions with 250 keV protons. The projectile ions are obtained from a 400 kV electron cyclotron resonance-based ion accelerator (ECRIA). We study the energy and angular distributions of the electron DDCS. The observed double and single differential and the total cross section are compared with the state-of-the-art continuum distorted wave eikonal initial state (CDW-EIS) model predictions. Two different approaches are used considering the different target descriptions: complete neglect of differential overlap (CNDO) and molecular orbital (MO) approximations. The MO model uses two different scaling parameters (d = 0.7 and 1.0). In the energy distribution of the DDCS, the carbon KLL Auger line is also observed at 240 eV. The single differential cross section (SDCS) and total cross section (TCS) are derived. Both the MO-based CDW-EIS models are in good agreement with the experimental results; however, the CNDO approach overestimates the data.

Theoretical multiple-ionization cross sections of Ne-like molecules by light-ion impact: H2O

We present a simple theoretical model to calculate multiple-ionization cross sections (MICS) of Ne and Ne-like molecules (molecules with ten electrons as ${\mathrm{H}}_{2}\mathrm{O}, \mathrm{C}{\mathrm{H}}_{4}, \mathrm{N}{\mathrm{H}}_{3}$, and HF) for proton and light-ion impact, taking into account both direct and postcollisional emissions. In this paper, we tackle the case of water molecules, relevant to investigate the radiobiological effects of ion impact on living matter. The theory is developed in the framework of the independent electron model (IEM). To keep the model as simple as possible, we describe the impact parameter dependence of the single-particle ionization probabilities required by the IEM through decreasing exponential functions for each target orbital. We obtain the parameters of the exponential functions from the total net-ionization cross sections for each orbital by applying either the continuum distorted wave-eikonal initial-state (CDW-EIS) approximation or Rudd's model. We then calculate the contribution of Auger postcollisional electron emission to MICS by using the Ne postcollisional emission probabilities. This postcollisional treatment offers a very simple alternative to the much more complex molecular evaluation of postcollisional relaxation and provides results in close agreement with experimental data for proton and other light ions. We also demonstrate the relevance of considering postcollisional emission for water molecules after the $2{a}_{1}$ ($2s$ Ne-like) orbital direct ionization.

Electron emission from bromouracil and uracil induced by protons and radiosensitization

Absolute double differential cross sections (DDCS) of electrons emitted from uracil and 5-bromouracil (BrU) in collisions with protons of energy 200 keV have been measured for various forward and backward emission angles over wide range of electron energies. The measured DDCS are compared with the continuum distorted wave-eikonal initial state (CDW-EIS) calculations. The optimized structure of the BrU was estimated along with the population analysis of all the occupied orbitals using a self-consistent field density. A comparison between the measured DDCS data for the two molecules show that the cross section of low energy electrons emitted from BrU is substantially larger than that for uracil. The BrU-to-uracil DDCS ratios obtained from the present measurements indicate an enhancement of the electron emission by a factor which is as large as 2.0 to 2.5. These electrons being the major agent for damaging the DNA/RNA of the malignant tissues, the present results are expected to provide an important input for the radiosensitization effect in hadron therapy. It is noteworthy to mention that the CDW-EIS calculations for Coulomb ionization cannot predict such enhancement. A large angular asymmetry is observed for uracil with a broad structure, which is absent in case of BrU.

Electron emission from water vapor under the impact of 250-keV protons

Absolute double differential cross sections (DDCS) of low-energy electron emission from water molecule were measured upon collisions with 250-keV protons for emission angles between 30--150 degrees. The electrons having energies between 1 and 600 eV were detected by using hemispherical electrostatic analyzer. The single differential (SDCS) and total cross section (TCS) were calculated by integrating the DDCS and SDCS, respectively. The measured DDCS, SDCS, and TCS were compared with the classical trajectory Monte Carlo (CTMC) model, using a dynamical approach in which a time-dependent screening is considered. The continuum-distorted-wave eikonal-initial state (CDW-EIS) theoretical model has also been used to explain the energy and angular distribution data. The angular distribution of the DDCS are very well reproduced by the CTMC approach. The TCS calculated by the CTMC model matches better with the measured values as compared to the CDW-EIS estimation. The forward-backward angular asymmetry parameter was also estimated to test the validity of the state-of-the-art theoretical models used. Finally the recently developed CDW-EIS calculations considering a residual target dynamic charge (DC-CDW-EIS) is shown to provide an improved agreement with the experiments compared to the CDW-EIS. The present data and interpretation should provide inputs towards energy loss calculations required for the radiobiology involved in the hadron therapy of cancer.

Subshell contributions to electron capture into the continuum in MeV/u collisions of deuterons with multielectron targets

The process of the capture of a target electron into the projectile continuum (ECC) is investigated both experimentally and theoretically for collisions of 1.25--6.00 MeV deuterons with multielectron gas targets. Double-differential cross sections (DDCS), ${d}^{2}\ensuremath{\sigma}/d\mathrm{\ensuremath{\Omega}}\phantom{\rule{0.16em}{0ex}}dE$, of the ECC cusp-shaped electron peak involving He, Ne, and Ar gas targets were measured at the emission angle of zero degrees with respect to the ion-beam velocity. Corresponding DDCS calculations, obtained using continuum distorted-wave (CDW) and continuum distorted-wave eikonal initial-state (CDW-EIS) theories, were critically compared to the measurements. The role of each atomic subshell of the multielectron Ne and Ar targets is examined employing the CDW-EIS theory with numerical target wave functions, which is found to best agree with the measurements.

Electron emission from fluorene (C13H10) upon 3.5 MeV/u Si8+ ion impact: double differential distributions

We have studied the electron emission from one of the polycyclic aromatic hydrocarbon (PAH) molecules namely, fluorene (C13H10), upon 3.5 MeV/u Si8+ ion impact. The experimentally measured absolute double differential cross sections (DDCS) are compared with the continuum distorted wave-eikonal initial state (CDW-EIS) model and the first Born approximation including correct boundary conditions (CB1). The measurements are carried out in the ejected e−-energy range of 1 eV–400 eV and in the angular range of 20°–160°. We have obtained the single differential and the total cross sections (TCSs) of e−-emission as well. The CB1 calculation largely underestimates the data. The CDW-EIS model, which is applied for the PAH molecule for the first time, provides an overall better agreement with the double differential, single differential and TCS data. The DDCS data for fluorene has also been compared with that for CH4 molecule, at a few angles. The forward–backward angular asymmetry shows a relatively flatter distribution compared to the theoretical predictions. The contribution due to the giant plasmon resonance could not be clearly observed except a mild indication in the asymmetry parameter. The angular distribution of the carbon KLL Auger electron cross section shows certain variations. The study of the KLL hyper-satellite component indicates the double K-ionization cross section is about 8.6% of the single K-ionization one.

Radiobiological effectiveness of iodouracil and the influence of atomic giant resonance

Hadron therapy combined with nanotechnology has been proposed as an elegant alternative for cancer treatment. Internal amplification of electron emission causing radiobiological effectiveness in nanoinserted biomolecules is of prime importance and has been measured here for the iodouracil molecule. Our experiment involves the measurement of angle and energy resolved double differential cross section (DDCS) of electron emission from iodouraciil and uracil (and also water) in collisions with fast ${\mathrm{C}}^{6+}$ ions. The electron emission from iodouracil is substantially enhanced over that from uracil or water. The enhancement is much larger than the state-of-the-art model for Coulomb ionization based on the continuum distorted wave-eikonal initial state (CDW-EIS) approximation. The electron sensitizing factor ($\ensuremath{\approx}2.4$) is in excellent agreement with the strand-breaking sensitizing factor ($\ensuremath{\approx}2.0$) for metal nanoparticle embedded in a DNA. The enhancement is explained in terms of collective excitation of strongly correlated 4d electrons, known as atomic giant dipole resonance (GDR) in I atoms. The GDR contribution to the enhancement is derived, which is in excellent agreement with recent theoretical prediction, thereby providing conclusive experimental evidence of the crucial role of collective excitation in radio sensitization.

Multicenter continuum-distorted-wave eikonal-initial-state description of the electron-impact ionization of aligned H2 molecules

In this work, the multicenter continuum-distorted-wave (CDW) eikonal-initial-state (EIS) model is introduced. In contrast to previously reported CDW EIS analyses for electron-molecule collisions, in which the ionized electron interacted with the molecular ion via a one-center effective potential, the multicenter nature of the molecular ion is explicitly taken into account. Results obtained for electron-impact ionization of oriented ${\mathrm{H}}_{2}$ molecules at the fully differential level are presented and contrasted with recent experimental data and reported theoretical calculations obtained with the time-dependent close-coupling method. The present results suggest that this simple molecule still represents a challenging target from a theoretical point of view and that many aspects of the ionization process at the fully differential level remain to be understood.

Electron emission in ionization of adenine molecule induced by 5 MeV/u bare C ions

The double differential cross sections (DDCS) of electron emission in ionization of adenine molecule (C5H5N5) induced by 5 MeV/u bare C ions are measured using the electron spectroscopy technique. Emission of electrons from adenine is measured in the energy range from 20 eV to 460 eV and in the angular range from 20° to 160°. The single differential cross sections (SDCS) and total ionization cross section (TCS) are deduced from the e-DDCS. The experimental results are compared with the prior form of the continuum distorted wave- eikonal initial state (CDW-EIS) model prediction. Overall, a very good agreement between the theory and experiment is observed.

Ionization of atoms and molecules using 200-keV protons and 5.5-MeV/u bare C ions: Energy-dependent collision dynamics

Using electron spectroscopy technique, we measure the absolute double-differential cross sections (DDCSs) of electrons emitted in collisions of 200-keV protons on He, ${\mathrm{CH}}_{4}$, and ${\mathrm{O}}_{2}$ and 5.5-MeV/u bare C ions colliding on ${\mathrm{O}}_{2}$. The emitted electrons are measured in the energy range from 1 to 400 eV for He and ${\mathrm{CH}}_{4}$ targets and up to 600 eV for ${\mathrm{O}}_{2}$ to include the $K\text{\ensuremath{-}}LL$ Auger line of oxygen. The electrons are detected over different emission angles varying from ${20}^{\ensuremath{\circ}}$ in the extreme forward direction to ${160}^{\ensuremath{\circ}}$ in the backward direction. The single-differential cross section (SDCS) and total cross section are deduced from the measured DDCSs spectra for all the targets. The DDCS and SDCS are compared with the state-of-the-art continuum distorted wave--eikonal initial state (CDW-EIS) theoretical model. The CDW-EIS model provides excellent agreement with the oxygen data at MeV energy, whereas the deviation in the case of keV energy is substantial, in spite of having nearly the same perturbation strength. The forward-backward angular asymmetry shows a saturation effect in the case of keV energy protons but no such signature is observed for the high-energy collision. A systematic analysis reveals that the asymmetry at low electron energy is sensitive to the associated atomic or molecular structure and is in close agreement with the theory.

Electron emission from CH4 molecules in collisions with fast bare C ions

We present the energy and angular distributions of electron emission from a ${\mathrm{CH}}_{4}$ molecule in collisions with fast bare C ions with energies 3.5 and 5.5 MeV/u. The absolute double differential cross sections (DDCS) are measured for the ejected electrons having energies from 11 eV to 330 eV for $3.5\ensuremath{-}\mathrm{MeV}/\mathrm{u}$ projectiles and from 5 eV to 330 eV for 5.5 MeV/u bare C ions. The emission is measured in the angular range from ${20}^{\ensuremath{\circ}}$ to ${160}^{\ensuremath{\circ}}$. The forward-backward angular asymmetry, the single differential cross sections (SDCS), and the total cross section are deduced from the measured DDCS values. The energy and angular distributions of the DDCS and SDCS are compared with those calculated using a theoretical model based on the prior form of the continuum distorted wave--eikonal initial state (CDW-EIS) approximation. The dynamics of the process is considered within the CDW-EIS approximation, while the initial orbitals of the molecular target are represented using the complete neglect of the differential overlap approximation. The calculations are found to be in very good agreement with the measured cross sections. The angle dependence of the carbon K-LL Auger emission and the total Auger emission cross section are also derived for both projectile energies.

Ionization of pyrimidine molecule induced by proton

SynopsisIn the present study will be investigated the ionization of isolated pyrimidine molecules induced by ions. The total and differential cross section have been computed with a quantum mechanical method within the continuum distorted wave-eikonal initial state (CDW-EIS) approximation. A comparison with the available data is presented.

Radiodosimetry endpoints obtained with the TILDA-V Monte Carlo tracking structure code

SynopsisThe present study aims at scrutinizing at the nanometer scale the radiodosimetry endpoints induced by ion beams in a realistic biological medium. In this context, self-consistent quantum mechanical modeling of the ionization and the electron capture processes are reported within the continuum distorted wave-eikonal initial state (CDW-EIS) framework for both isolated water molecules and DNA components impacted by ions.

Electron emission induced by Helium ions on water molecule

SynopsisThis study focuses on the electron emission induced by He ions on water molecule. In this context, the ionization and the electron capture processes will be investigated using a quantum mechanical description within the continuum distorted wave-eikonal initial state (CDW-EIS) approximation.

Electron emission from CH4 molecule induced by 5.5 MeV/u bare C ions

SynopsisWe present the experimental and theoretical study of electron emission from methane (CH4) in collisions with 5.5 MeV/u bare carbon projectiles. We have measured double differential cross section of electron emission and compared the data with the prior form of the continuum distorted wave – eikonal initial state (CDW-EIS) model calculation. The CDW-EIS calculations are in very good agreement with the data.

The physics of irradiation of biological matter by ion beams

In radiobiology, predicting the evolution of irradiated biological matter is nowadays an active field of research to identify DNA lesions or to adapt the radiotherapeutic protocols in radiation oncology. In this context, the numerical methods, based on Monte Carlo track-structure simulations, represent the most suitable and powerful tools for understanding the radiobiological damages induced by ionizing particles. In the present work, we report the theoretical differential and total cross sections, computed within the quantum mechanical continuum distorted wave-eikonal initial state (CDW-EIS) approach, for ion impact on water vapor and DNA nucleobases. These cross sections have been used to build up the input database for the homemade Monte Carlo track-structure TILDA-V. A comparison between the theoretical predictions and the available experimental data is presented. Micro-dosimetry results obtained with TILDA-V are also reported.

Electron capture to the continuum manifestation in fully differential cross sections for ion impact single ionization

We present theoretical calculations of single ionization of He atoms by protons and multiply charged ions. The kinematical conditions are deliberately chosen in such a way that the ejected electron velocity matches the projectile impact velocity. The computed fully differential cross sections (FDCS) in the scattering plane using the continuum-distorted wave-eikonal initial state show a distinct peaked structure for a polar electron emission angle θk = 0°. This element is absent when a first order theory is employed. Consequently, we can argue that this peak is a clear manifestation of a three-body effect, not observed before in FDCS. We discuss a possible interpretation of this new feature.

Differential cross sections for ionizations of H and H2 by 75 keV proton impact

We have calculated total, partial and fully differential cross sections (FDCSs) for ionizations of H and H2 by 75 keV proton impact within the framework of the continuum-distorted-wave-eikonal-initial-state (CDW-EIS) approximation. Applying the single active electron model, the interaction between the projectile and the target ion is taken into account in the impact parameter picture. Extension of the CDW-EIS model to the molecular target is performed using the two-effective center approximation. The obtained results are compared with those of experimental and other theoretical data when available. The agreements between the theories and the experimental data are generally reasonable except for some cases of the FDCSs.