Independent Atom Method Research Articles

Positron scattering from pyrazine

The present paper provides a joint experimental and theoretical study of positron scattering from pyrazine. Experimental data were measured employing a low-energy positron beamline, and covered an energy range from 1 to 79 eV. Cross sections were measured for total scattering, total elastic scattering, positronium formation, direct ionization, and the sum of the total discrete electronic-state excitation processes. In addition, measured total electronic excitation cross sections for the individual ${1}^{1}{B}_{3u},$ ${1}^{1}{B}_{2u},$ ${1}^{1}{B}_{1u},$ and ${2}^{1}{B}_{2u}$ states are also reported. Finally, experimental elastic differential cross sections (DCSs), here in the energy range $1--20$ eV, are also presented. Results from two theoretical approaches are given: the R-matrix approach and the independent atom method with screening corrected additivity rule and interference terms. Where a comparison between our experimental and theoretical results could be made, the level of accord varied from being quite good to marginal depending on the actual scattering process under consideration. Last, a comparison between the present elastic DCS results and those from our earlier study on positron scattering from pyrimidine [Palihawadana et al., Phys. Rev. A 88, 012717 (2013)] showed a somewhat unexpected level of agreement.

Electron impact ionization of R-carvone: III. Absolute total ionization cross sections

We report results from a joint experimental and theoretical investigation for the electron impact total ionization cross section (TICS) of R-carvone. Agreement between our measured and calculated TICS over their common energy regimes was, allowing for the measurement uncertainties, typically quite good. However when the independent atom method with screening corrected additivity rule and interference terms computation had its predicted ionization threshold energy corrected to the known experimental value, excellent agreement between it and our measured TICS was in fact found from threshold up to 50 eV.

A comparison of experimental and theoretical low energy positron scattering from furan.

This paper presents a joint experimental and theoretical study of positron scattering from furan. Experimental data were measured using the low energy positron beamline located at the Australian National University and cover an energy range from 1 eV to 30 eV. Cross sections were measured for total scattering, total elastic and inelastic scattering, positronium formation, and differential elastic scattering. Two theoretical approaches are presented: the Schwinger multichannel method and the independent atom method with screening corrected additivity rule. In addition, our data are compared to corresponding electron scattering results from the same target with a number of significant differences observed and discussed.

Calculation of electron scattering cross-section using different theoretical methods

Aiming at the simulation of the fine process of the electron transportation in gamma detectors, we calculate electron differential scattering cross-section (DCS) of several typical materials including Fe, ethylene and polyethylene. Based on two different calculation methods, which are partial wave methods based on Dirac equation and R-matrix theory, we find differences of the cross section at low energy region. The result indicates that both partial wave method and R-matrix theory associated with independent atom method (IAM) are not suitable for low energy electron impacting on strong coupled molecule, for example, electron-ethylene. For high energy electron interacting with atom and molecule, the result shows no critical difference because the kinetic energy of the incident electron is severely higher than the electron bound energy in molecule or the excitation energy of a certain atom.

Simulation of positron and electron elastic mean free path and diffusion angle on DNA nucleobases from 10 eV to 100 keV

Positron and electron interaction collisions in living cells are efficiently simulated by Monte Carlo (MC) codes where huge data tables are needed. Present study provides detailed results of charged particles elastic interactions needed in MC on DNA nucleobases (adenine, thymine, cytosine and guanine, deoxyribose, and phosphoric acid). Indeed, electron and positron elastic cross sections, elastic mean free paths, and elastic angular distributions P(θ) are calculated from 10 eV to 100 keV using a corrected form of the independent atom method taking into account the geometry of the biomolecule. Our calculated results are compared with theoretical data available in the literature in absence of experimental data, in particular for positron. Moreover, our numerical results are presented in analytic format modeled to be used for fast sampling in the MC simulation of elastic collisions; particularly, we provide a useful analytic expression for sampling the elastic diffusion angle. For positron collisions on adenine, the relative error between numerical and analytic elastic diffusion angles is not exceeding 2% in the energy full range 10 eV to 100 keV.

Elastic scattering and vibrational excitation for electron impact on para-benzoquinone.

We report on theoretical elastic and experimental vibrational-excitation differential cross sections (DCSs) for electron scattering from para-benzoquinone (C6H4O2), in the intermediate energy range 15-50 eV. The calculations were conducted with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that also now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (Nopen) at the static-exchange-plus-polarisation (Nopench-SEP) level was used to calculate the scattering amplitudes using a channel coupling scheme that ranges from 1ch-SE up to the 89ch-SEP level of approximation. We found that in going from the 38ch-SEP to the 89ch-SEP, at all energies considered here, the elastic DCSs did not change significantly in terms of both their shapes and magnitudes. This is a good indication that our SMCPP 89ch-SEP elastic DCSs are converged with respect to the multichannel coupling effect for the investigated intermediate energies. While agreement between our IAM-SCAR+I and SMCPP 89ch-SEP computations improves as the incident electron energy increases from 15 eV, overall the level of accord is only marginal. This is particularly true at middle scattering angles, suggesting that our SCAR and interference corrections are failing somewhat for this molecule below 50 eV. We also report experimental DCS results, using a crossed-beam apparatus, for excitation of some of the unresolved ("hybrid") vibrational quanta (bands I-III) of para-benzoquinone. Those data were derived from electron energy loss spectra that were measured over a scattered electron angular range of 10°-90° and put on an absolute scale using our elastic SMCPP 89ch-SEP DCS results. The energy resolution of our measurements was ∼80 meV, which is why, at least in part, the observed vibrational features were only partially resolved. To the best of our knowledge, there are no other experimental or theoretical vibrational excitation results against which we might compare the present measurements.

Cross sections calculations for electron scattering from dimethylamine, NH(CH3)2, molecule

SynopsisThe total cross section for single electron-impact ionization and the integral elastic cross section for electron scattering from dimethylamine have been calculated using the binary-encounter-Bethe model and the independent atom method, respectively.

Theoretical and experimental study on electron interactions with chlorobenzene: Shape resonances and differential cross sections.

In this work, we report theoretical and experimental cross sections for elastic scattering of electrons by chlorobenzene (ClB). The theoretical integral and differential cross sections (DCSs) were obtained with the Schwinger multichannel method implemented with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR). The calculations with the SMCPP method were done in the static-exchange (SE) approximation, for energies above 12 eV, and in the static-exchange plus polarization approximation, for energies up to 12 eV. The calculations with the IAM-SCAR method covered energies up to 500 eV. The experimental differential cross sections were obtained in the high resolution electron energy loss spectrometer VG-SEELS 400, in Lisbon, for electron energies from 8.0 eV to 50 eV and angular range from 7(∘) to 110(∘). From the present theoretical integral cross section (ICS) we discuss the low-energy shape-resonances present in chlorobenzene and compare our computed resonance spectra with available electron transmission spectroscopy data present in the literature. Since there is no other work in the literature reporting differential cross sections for this molecule, we compare our theoretical and experimental DCSs with experimental data available for the parent molecule benzene.

Halogenation effects on electron collisions with CF3Cl, CF2Cl2, and CFCl3.

We report differential and integral elastic cross sections for low-energy electron collisions with CF3Cl, CF2Cl2, and CFCl3 molecules for energies ranging from 0.1 eV to 30 eV. The calculations were performed using the Schwinger multichannel method with pseudopotentials in the static-exchange and static-exchange plus polarization approximations. The influence of the permanent electric dipole moment on the cross sections was included using the Born closure scheme. A very good agreement between our calculations and the experimental results of Jones [J. Chem. Phys. 84, 813 (1986)], Mann and Linder [J. Phys. B 25, 1621 (1992); 25, 1633 (1992)] and Hoshino et al. [J. Chem. Phys. 138, 214305 (2013)] was found. We also compare our results with the calculations of Beyer et al. [Chem. Phys. 255, 1 (2000)] using the R-matrix method, where we find good agreement with respect to the location of the resonances, and with the calculations of Hoshino et al. using the independent atom method with screening corrected additivity rule, where we find qualitative agreement at energies above 20 eV. Additional electronic structure calculations were carried out in order to help in the interpretation of the scattering results. The stabilization the lowest σ(∗) resonance due to the exchange of fluorine by chlorine atoms (halogenation effect) follows a simple linear relation with the energy of the lowest unoccupied molecular orbitals and can be considered as a signature of the halogenation effect.

The electron-furfural scattering dynamics for 63 energetically open electronic states.

We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C5H4O2). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (N(open)) at either the static-exchange (N(open) ch-SE) or the static-exchange-plus-polarisation (N(open) ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections.

Electron collisions with phenol: Total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel.

We report theoretical and experimental total cross sections for electron scattering by phenol (C6H5OH). The experimental data were obtained with an apparatus based in Madrid and the calculated cross sections with two different methodologies, the independent atom method with screening corrected additivity rule (IAM-SCAR), and the Schwinger multichannel method with pseudopotentials (SMCPP). The SMCPP method in the Nopen-channel coupling scheme, at the static-exchange-plus-polarization approximation, is employed to calculate the scattering amplitudes at impact energies ranging from 5.0 eV to 50 eV. We discuss the multichannel coupling effects in the calculated cross sections, in particular how the number of excited states included in the open-channel space impacts upon the convergence of the elastic cross sections at higher collision energies. The IAM-SCAR approach was also used to obtain the elastic differential cross sections (DCSs) and for correcting the experimental total cross sections for the so-called forward angle scattering effect. We found a very good agreement between our SMCPP theoretical differential, integral, and momentum transfer cross sections and experimental data for benzene (a molecule differing from phenol by replacing a hydrogen atom in benzene with a hydroxyl group). Although some discrepancies were found for lower energies, the agreement between the SMCPP data and the DCSs obtained with the IAM-SCAR method improves, as expected, as the impact energy increases. We also have a good agreement among the present SMCPP calculated total cross section (which includes elastic, 32 inelastic electronic excitation processes and ionization contributions, the latter estimated with the binary-encounter-Bethe model), the IAM-SCAR total cross section, and the experimental data when the latter is corrected for the forward angle scattering effect [Fuss et al., Phys. Rev. A 88, 042702 (2013)].

Cross section calculations for electron scattering from platinum chemotherapeutic compounds

Cross section for electron impact ionization of carboplatin, C6H12N2O4Pt, and oxaliplatin, C8H14N2O4Pt, have been calculated within binary-encounter-Bethe model for energies from the ionization threshold up to 5000 eV. Cross section for elastic electron scattering from carboplatin and oxaliplatin molecules have also been derived using independent atom method (IAM) and additivity rule for collision energies ranging from 50 eV to 3000 eV. Obtained cross sections have been compared with relevant cross sections for cisplatin molecules.

Cross sections for elastic scattering of electrons by CF3Cl, CF2Cl2, and CFCl3

Differential, integral, and momentum transfer cross sections have been determined for the elastic scattering of electrons from the molecules CF3Cl, CF2Cl2, and CFCl3.With the help of a crossed electron beam–molecular beam apparatus using the relative flow technique, the ratios of the elastic differential cross sections (DCSs) of CF3Cl, CF2Cl2, and CFCl3 to those of He were measured in the energy region from 1.5 to 100 eV and at scattering angles in the range 15° to 130°. From those ratios, the absolute DCSs were determined by utilizing the known DCS of He. For CF3Cl and CF2Cl2, at the common energies of measurement, we find generally good agreement with the results from the independent experiments of Mann and Linder [J. Phys. B 25, 1621 (1992)10.1088/0953-4075/25/7/030; Mann and Linder J. Phys. B 25, 1633 (1992)10.1088/0953-4075/25/7/031]. In addition, as a result of progressively substituting a Cl-atom, undulations in the angular distributions have been found to vary in a largely systematic manner in going from CF4 to CF3Cl to CF2Cl2 to CFCl3 and to CCl4. These observed features suggest that the elastic scattering process is, in an independently additive manner, dominated by the atomic-Cl atoms of the molecules. The present independent atom method calculation typically supports the experimental evidence, within the screened additivity rule formulation, for each species and for energies greater than about 10–20 eV. Integral elastic and momentum transfer cross sections were also derived from the measured DCSs, and are compared to the other available theoretical and experimental results. The elastic integral cross sections are also evaluated as a part of their contribution to the total cross section.

Electron and Positron Scattering from Pyrimidine

In this presentation we report the first low-energy measurements of elastic differential cross sections (DCS) for scattering of electrons (3-50 eV) by pyrimidine, along with cross sections calculated using the Schwinger multichannel variational technique (SMC), and a screening-corrected form of the independent-atom method, or the additivity rule, (SCAR). We also present total scattering, positronium formation, and differential cross sections recently measured at the positron beamline facility at the Australian National University, for positron (1-200 eV) scattering from pyrimidine.

Absolute cross sections for electron scattering from furan

We report results of measurements and calculations of absolute cross sections for electron scattering from furan molecules (C(4)H(4)O). The experimental absolute differential cross sections (DCSs) for elastic electron scattering were obtained for the incident energies from 50 eV to 300 eV and for scattering angles from 20° to 110°, by using a crossed electron-target beam setup and the relative flow technique for calibration to the absolute scale. The calculations of the electron interaction cross sections are based on a corrected form of the independent-atom method, known as the screening corrected additivity rule (SCAR) procedure and using an improved quasifree absorption model. The latter calculations also account for rotational excitations in the approximation of a free electric dipole and were used to obtain elastic DCSs as well as total and integral elastic cross sections which are tabulated in the energy range from 10 to 10 000 eV. All SCAR calculated cross sections agree very well with both the present and previously published experimental results. Additionally, calculations based on the first Born approximation were performed to calculate both elastic and vibrationally inelastic DCSs for all the modes of furane, in the energy range from 50 eV to 300 eV. The ratios of the summed vibrational to elastic DCSs are presented and discussed. Finally, the present results for furan are compared with previously published elastic DCSs for the tetrahydrofuran molecule and discussed.

Absolute cross sections for elastic electron scattering from methylformamide

Elastic electron scattering from gaseous methylformamide ($N$-methylformamide, C${}_{2}$H${}_{5}$NO) has been investigated. Absolute elastic differential cross sections (DCSs) were determined both experimentally and theoretically for the incident energies from 50 to 300 eV. The measurements were performed using a cross-beam technique, for scattering angles from 20\ifmmode^\circ\else\textdegree\fi{} to 110\ifmmode^\circ\else\textdegree\fi{}. Relative elastic DCSs were measured as a function of both the angle and the incident energy and the absolute DCSs were determined using the relative flow method. The calculations of electron interaction cross sections are based on a corrected form of the independent-atom method, known as the SCAR (screen corrected additivity rule) procedure and using an improved quasifree absorption model. Calculated integral cross sections have been presented, as well, both for methylformamide and formamide, in the energy range 10--1000 eV, and discussed. The results are compared with and discussed regarding existing data for other small molecules representing building blocks of large biomolecules.

Cross section calculations for electron impact ionization and elastic scattering from cisplatin

Total cross section for single electron-impact ionization of cisplatin (H6N2Cl2Pt) molecule has been calculated with the binary-encounter-Bethe (BEB) model from the ionization threshold up to 5 keV. To obtain input data for the BEB calculations, geometric and electronic structures of the cisplatin have been studied with quantum chemical methods. Elastic cross section for electron collisions with cisplatin have also been evaluated using independent atom method with static-polarization model potential for incident energies ranging from 50 to 3000 eV. The obtained geometric structure of cisplatin is compared with available experimental and theoretical data. Calculated cross sections have been compared with related cross sections for selected purine and pirimidine bases.

Elastic electron scattering from formamide molecule

Elastic electron scattering from gaseous formamide (H2NCHO) has been investigated. Absolute elastic differential cross sections (DCSs) were determined both experimentally and theoretically. The measurements were performed using a cross beam technique, for the incident energies of 100, 150 and 300eV and scattering angles from 20° to 110°. Relative elastic DCSs were measured as a function of the angle and the absolute DCSs were determined using the relative flow method. The calculations of electron interaction cross sections are based on a corrected form of the independent-atom method, known as the SCAR (screen corrected additivity rule) procedure and using an improved quasifree absorption model. Calculated results agree very well with the experiment.

Elastic cross sections for electron scattering from iodomethane

Experimental results are reported for elastic differential and integral cross sections for electrons scattering from iodomethane (CH3I). These measurements were made at seven incident electron energies in the range 5–50 eV, with a scattered electron angular range of 20°–135°. Corresponding calculations using the independent atom method plus screened additivity rule (IAM-SCAR), both with and without a dipole correction, are also reported as a part of this study. Where possible, comparison is made to the only other set of experimental results available in the literature (Kato et al 2010 J. Chem. Phys. 132 074309) and to calculated cross sections from the Schwinger multichannel approach at the static exchange level (Natalense et al 2001 Braz. J. Phys. 31 15). In general, good agreement is found between the present measurements and IAM-SCAR computations, and between our results and the earlier investigations.

Absolute elastic differential cross sections for electron scattering byC6H5CH3andC6H5CF3at 1.5–200 eV: A comparative experimental and theoretical study withC6H6

We present absolute differential cross sections (DCS) for elastic scattering from two benzene derivatives ${\text{C}}_{6}{\text{H}}_{5}{\text{CH}}_{3}$ and ${\text{C}}_{6}{\text{H}}_{5}{\text{CF}}_{3}$. The crossed-beam method was used in conjunction with the relative flow technique using helium as the reference gas to obtain absolute values. Measurements were carried out for scattering angles $15\ifmmode^\circ\else\textdegree\fi{}--130\ifmmode^\circ\else\textdegree\fi{}$ and impact energies 1.5--200 eV. DCS results for these two molecules were compared to those of ${\text{C}}_{6}{\text{H}}_{6}$ from our previous study. We found that (1) these three molecules have DCS with very similar magnitudes and shapes over the energy range 1.5--200 eV, although DCS for ${\text{C}}_{6}{\text{H}}_{5}{\text{CF}}_{3}$ increase steeply toward lower scattering angles due to the dipole moment induced long-range interaction at 1.5 and 4.5 eV, and (2) that the molecular structure of the benzene ring significantly determines the collision dynamics. From the measured DCS, elastic integral cross sections have been calculated. Furthermore, by employing a corrected form of the independent-atom method known as the screen corrected additive rule, DCS calculations have been carried out without any empirical parameter fittings, i.e., in an ab initio nature. Results show that the calculated DCS are in excellent agreement with the experimental values at 50, 100, and 200 eV.