Electron capture cross sections in Be3++H collisions using the travelling-molecular-orbital method

Partial and total cross sections of single electron capture processes from He by O6+ are calculated for the velocity range from 0.075 to 0.53 au . A molecular orbital expansion method including electron translation factors has been employed along with classical trajectories. The adiabatic potential energies and wavefunction for the (O+He)6+ system were generated using a pseudopotential technique. The cross sections were calculated using seven- and eight-channel close-coupling treatments. Calculated total cross sections are relatively independent of velocity, with a value of about 10-15 cm2. However, partial cross sections are more sensitive to velocity in the lower velocity region. These findings agree well with experimental observations and results calculated with an atomic orbital expansion method.

VOLSCAT2.0: The new version of the package for electron and positron scattering off molecular targets

We measured absolute cross sections for the electron-impact ionization and dissociative ionization of the C2F5 free radical from threshold to 200 eV using the fast-neutral-beam technique. The electron-impact ionization of C2F5 is dominated by two channels, the formation of the CF3+ fragment ion which has the largest partial ionization cross section with a value of 3.5 × 10-16 cm2 at 70 eV and the formation of the C2F5+ parent ion with a cross section of 1.3 × 10-16 cm2 at 70 eV. Both partial cross sections have error margins of about ±15%. All other partial ionization cross sections have maximum cross section values of less than 0.1 × 10-16 cm2. The total single C2F5 ionization cross sections at 70 eV (derived from the two measured partial ionization cross sections and an estimate for the sum of the cross sections for all weaker, unobserved ionization processes) was found to be about 5 × 10-16 cm2. A comparison of the measured total single-ionization cross sections with a calculated cross section, using a modified additivity rule, shows good agreement up to an electron energy of 50 eV, but poor agreement at higher impact energies. This behaviour is somewhat similar to that observed for the CFx (x = 1-3) free radicals, but it is very different from the excellent agreement between the calculated and measured total single-ionization cross sections that was observed for the stable molecules CF4 and C2F6.

Absolute partial electron ionisation cross sections, and precursor-specific partial electron ionisation cross sections, for the formation of cations from phosphorus trifluoride (PF3) are reported over the electron energy range 50-200 eV. The absolute values are determined by the measurement of cross sections relative to the formation of PF3+ using 2D ion-ion coincidence time-of-flight mass spectrometry and subsequent scaling using binary encounter-Bethe calculations of the total ionisation cross section. This new dataset significantly augments the partial ionisation cross sections for electron ionization of PF3 found in literature, addressing previous discrepancies in the branching ratios of product ions, and provides the first values for the precursor-specific cross sections. Comparisons to calculated cross sections from the literature are encouraging, although there are discrepancies for individual ions. The coincidence experiments indicate that double and triple ionisation generate approximately 20% of the cationic ionisation products at 200 eV electron energy. One dissociative dication state, dissociating to PF2+ + F+, is clearly identified as the lowest triplet state of PF32+ and five different dications (PF32+, PF22+, PF2+, P2+ and F2+) are detected in the mass spectra. The dication energetics revealed by the experiments are supported by a computational investigation of the dication's electronic structure. The cross sections reported will allow more accurate modelling of the role of the ionization of PF3 in energetic environments. A first investigation of the bimolecular reactivity of metastable states of PF32+ is also reported. In collisions with Ar, O2 and CO dissociative single electron transfer dominates the product ion yield, whereas collision-induced dissociation of the dication is important following collisions with Ne. Consideration of the energetics of these processes indicates that the reactant dication beam contains ions in both the ground singlet state and the first excited triplet state. The deduction regarding the longevity of the triplet state is supported by metastable signals in the coincidence spectra. Weak signals corresponding to the formation of ArF+ are detected following PF32+ collisions with Ar, and experimental and computational considerations indicate this new chemical bond is formed via a collision complex.

Electron-impact partial ionization cross sections (PICS) of fragments are reported from threshold to 5 keV energy using a modified form of the binary-encounter-Bethe model. Scaling using mass spectrometry data ensures that the cross sections are of the correct order of magnitude. The total ionization cross sections (TICS) were obtained by summing the PICS of fragments. The PICS and TICS obtained from the modified-binary-encounter-Bethe model are in excellent agreement with the experimental and theoretical results. The molecules investigated are hexamethyldisiloxane and silane. Both these species are highly relevant in plasma processing where the PICS are required to be over an extended energy range. The study of the ionization process in conjunction with mass spectrometry provides correct estimates of the contribution that each charged ion makes to the TICS. The present approach can be easily extended to any species provided that ion energetics and relative cation abundances data are available.

We calculate electron impact partial and total ionization cross sections of R-carvone (C10H14O), 2-butanol (C4H10O), imidazole (C3H4N2), and 2-nitroimidazole (C3H3N3O2). We have used the Binary Encounter Bethe (BEB) model to obtain total electron impact ionization cross sections (TICSs). The modified BEB method in combination with mass spectrum data of the molecules is used to calculate the partial ionization cross section (PICS) of the cationic fragments dissociating from the parent molecule. Our PICS data for R-carvone and 2-butanol are in good agreement with the experimental data for all the cation fragments along with the TICS data. For imidazole and 2-nitroimidazole, the estimates of the PICS are reported for the first time in the present study. We have found that both the modified BEB method and the mass spectrum dependence method work effectively to estimate PICS if we have information about the appearance energies and relative abundance data of the target under investigation.

Single-differential, partial, and total ionization cross sections for the proton–hydrogen atom collision system in the energy region of 0.1–10 keV/u are determined by using the molecular-orbital close-coupling method within a semiclassical formalism. The present cross sections are in an excellent agreement with the recent experiments of Shah et al. [J. Phys. B. 31, L757 (1998)], but decrease more rapidly than the cross sections measured by Pieksma et al. [Phys. Rev. Lett. 73, 46 (1994)] with decreasing energy. The numerical data for all calculated cross sections are included in this paper. A critical evaluation of the existing data for the ionization process in the keV energy range is performed both for the experiment and theory. The recommended data are obtained from a converged close-coupling expansion, which in total includes 362 bound and continuum channels with their wave functions augmented by the electron translation factor in order to insure the correct scattering boundary condition.

Using synchrotron radiation and photoelectron spectrometry, we have examined the 4s4${\mathit{p}}^{6}$5p resonance region in krypton and the 5s5${\mathit{p}}^{6}$6p resonance region in xenon. We have obtained partial and total cross sections, intensity ratios, and photoelectron angular distribution parameters for the energy regions 20.6--21.5 eV in xenon and 24.6--25.3 eV in krypton. We also report Shore parameters for all cross-section data taken. In addition to the anticipated single-electron transition, we clearly resolve features attributable to two-electron transitions in both species. Characteristics of these autoionizing states may differ considerably in the two available exit channels.

Simultaneous photo-production measurement of [formula omitted] and [formula omitted] mesons on nucleons at 700–1500 MeV

Two Electron Dynamics in Photodetachment

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.

The data on the total inelastic and partial cross sections in $p\mathrm{Ne}$ interactions at 300 GeV are presented. It is found that the total cross section, ${\ensuremath{\sigma}}_{\mathrm{in}}(p\mathrm{Ne})=356\ifmmode\pm\else\textpm\fi{}13$ mb, and multiplicity distributions of the number of negative and relativistic charged particles are in good agreement with predictions of a multiple-scattering model based on Glauber's approach. The multiplicity of negative particles obeys the Koba-Nielsen-Olesen (KNO) scaling, but it is observed that the KNO function depends on the atomic mass number of the target. From an analysis of the average multiplicities of secondary particles, it is shown that approximately 10 percent of the fast ($p\ensuremath{\gtrsim}1.2$ GeV) positive secondaries are protons, which are derived from the nucleons in the neon nucleus.

We investigate the 5s angular distribution parameter and partial photoionization cross section of atomic Ba in the region of the second Cooper minimum covering a photon energy region from 120 to 260 eV. We observe a strong drop in the Ba 5s β value from 2.0, reaching a minimum of 1.57 ± 0.07 at a photon energy of 150 eV. The β value then slowly rises back towards its nominal value of 2.0 at photon energies beyond the minimum. Our measured 5s partial cross section also shows a pronounced dip around 170 eV due to interchannel coupling with the Ba 4d photoelectrons. After combining our measurements with previous experimental values at lower photon energies, we obtain a consistent data set spanning the photon energy range prior to the onset of the partial cross section maximum and through the cross section minimum. We also calculate the 5s partial cross section under several different levels of approximation. We find that the generalized random-phase approximation with exchange calculation models the shape and position of the combined experimental cross section data set rather well after incorporating experimental ionization energies and a shift in the photon energy scale.

For pt.I see ibid., vol.24, no.18, p.4049-60 (1991). The authors report a treatment of slow C3++H collisions for impact energies E=0.04-9 keV amu-1, using an expansion in terms of 22 molecular states modified with a common translation factor. Calculated partial and total cross sections for charge exchange are in good agreement with measured ones. Cross sections and values for the alignment parameter for C3+ excitation are predicted. A detailed study of the collision dynamics is presented.

review recent analytical work on mirroring and mimicking behavior of resonance profiles in diffent partial cross sections. This work is related to the work of Fano and Cooper on resonance profiles in total cross sections and that of Starace on resonance profles in partial cross sections. Applications of the new theories (describing mirroring and mimicking behavior) to recent experimental measurements and theoretical predictions forphotownizatwn, photodetachment, and Auger spectroscopy in the vicinity of resonance structures are discussed.