Susan Bellm

Elastic and inelastic cross sections for low-energy electron collisions with pyrimidine.

We present theoretical elastic and electronic excitation cross sections and experimental electronic excitation cross sections for electron collisions with pyrimidine. We use the R-matrix method to determine elastic integral and differential cross sections and integral inelastic cross sections for energies up to 15 eV. The experimental inelastic cross sections have been determined in the 15-50 eV impact energy range. Typically, there is quite reasonable agreement between the theoretical and experimental integral inelastic cross sections. Calculated elastic cross sections agree very well with prior results.

Experimental and theoretical investigation of the triple differential cross section for electron impact ionization of pyrimidine molecules

Cross-section data for electron impact induced ionization of bio-molecules are important for modelling the deposition of energy within a biological medium and for gaining knowledge of electron driven processes at the molecular level. Triply differential cross sections have been measured for the electron impact ionization of the outer valence 7b(2) and 10a(1) orbitals of pyrimidine, using the (e, 2e) technique. The measurements have been performed with coplanar asymmetric kinematics, at an incident electron energy of 250 eV and ejected electron energy of 20 eV, for scattered electron angles of -5°, -10°, and -15°. The ejected electron angular range encompasses both the binary and recoil peaks in the triple differential cross section. Corresponding theoretical calculations have been performed using the molecular 3-body distorted wave model and are in reasonably good agreement with the present experiment.

Dynamical (e, 2e) studies using tetrahydrofuran as a DNA analog

Triple differential cross sections for the electron-impact ionization of the outer valence orbital of tetrahydrofuran have been measured using the (e, 2e) technique. The measurements have been performed with coplanar asymmetric kinematics, at an incident electron energy of 250 eV and at an ejected electron energy of 10 eV, over a range of momentum transfers. The experimental results are compared with theoretical calculations carried out using the molecular three-body distorted wave model. The results obtained are important for gaining an understanding of electron driven processes at a molecular level and for modeling energy deposition in living tissue.

The dissociation energy of van der Waals complexes determined by velocity map imaging: values for S0 and S1p-difluorobenzene–Ar and D0 (p-difluorobenzene–Ar)+

Abstract The technique of velocity map imaging, an enhanced resolution variant of ion imaging, is shown to be a useful method for determining the dissociation energy of van der Waals complexes. The method is demonstrated by measuring the dissociation energy of p -difluorobenzene–Ar in the S 1 state. From the spectroscopic shift of the S 1 ←S 0 transition and the change in the ionisation energy between the complex and free p -difluorobenzene, the dissociation energies in the ground state of the neutral and cationic complexes are determined. The values so determined are 339±4 and 369±4 cm −1 for the S 0 and S 1 states of the neutral complex, respectively, and 576±4 cm −1 for the cation ground (D 0 ) state.

Differential cross sections for the electron impact excitation of pyrimidine

We report on differential cross section (DCS) measurements for the electron-impact excitation of the electronic states of pyrimidine. The energy range of the present measurements was 15-50 eV with the angular range of the measurements being 10°-90°. All measured DCSs displayed forward-peaked angular distributions, consistent with the relatively large magnitudes for the dipole moment and dipole polarizability of pyrimidine. Excitations to triplet states were found to be particularly important in some energy loss features at the lower incident electron energies. To the best of our knowledge there are no other experimental data or theoretical computations against which we can compare the present results.

The binding energies of p-difluorobenzene–Ar,–Kr measured by velocity map imaging: Limitations of dispersed fluorescence in determining binding energies

The technique of velocity map imaging has been used to determine the dissociation energies of the van der Waals complexes p-difluorobenzene–Ar and p-difluorobenzene–Kr. The values determined for the S0, S1, and D0 states, respectively, are 337±4, 367±4, and 572±6 cm−1 for p-difluorobenzene–Ar and 398±7, 445±7, and 720±6 cm−1 for p-difluorobenzene–Kr. An ionization potential of 73 549±4 cm−1 for p-difluorobenzene–Kr has been determined by velocity map imaging of photoelectrons. The dissociation energies determined here are inconsistent with dispersed fluorescence spectra of the complexes when these are assigned in the usual way. The issue is that spectra for levels below dissociation show bands where free p-difluorobenzene emits, suggesting that dissociation is occurring from these levels. For the dispersed fluorescence and velocity map imaging results to be consistent, these fluorescence bands must arise from transitions of the van der Waals complexes shifted such that they appear at the free p-difluorobe...

Dynamical (e,2e) studies of tetrahydrofurfuryl alcohol

Cross section data for electron scattering from DNA are important for modelling radiation damage in biological systems. Triply differential cross sections for the electron impact ionization of the highest occupied outer valence orbital of tetrahydrofurfuryl alcohol, which can be considered as an analogue to the deoxyribose backbone molecule in DNA, have been measured using the (e,2e) technique. The measurements have been performed with coplanar asymmetric kinematics at an incident electron energy of 250 eV, an ejected electron energy of 20 eV, and at scattered electron angles of -5°, -10°, and -15°. Experimental results are compared with corresponding theoretical calculations performed using the molecular 3-body distorted wave model. Some important differences are observed between the experiment and calculations.

A dynamical (e,2e) investigation of the structurally related cyclic ethers tetrahydrofuran, tetrahydropyran, and 1,4-dioxane

Triple differential cross section measurements for the electron-impact ionization of the highest occupied molecular orbitals of tetrahydropyran and 1,4-dioxane are presented. For each molecule, experimental measurements were performed using the (e,2e) technique in asymmetric coplanar kinematics with an incident electron energy of 250 eV and an ejected electron energy of 20 eV. With the scattered electrons being detected at -5°, the angular distributions of the ejected electrons in the binary and recoil regions were observed. These measurements are compared with calculations performed within the molecular 3-body distorted wave model. Here, reasonable agreement was observed between the theoretical model and the experimental measurements. These measurements are compared with results from a recent study on tetrahydrofuran [D. B. Jones, J. D. Builth-Williams, S. M. Bellm, L. Chiari, C. G. Ning, H. Chaluvadi, B. Lohmann, O. Ingolfsson, D. Madison, and M. J. Brunger, Chem. Phys. Lett. 572, 32 (2013)] in order to evaluate the influence of structure on the dynamics of the ionization process across this series of cyclic ethers.

Low-energy positron interactions with xenon

Low-energy interactions of positrons with xenon have been studied both experimentally and theoretically. The experimental measurements were carried out using a trap-based positron beam with an energy resolution of ?80?meV, while the theoretical calculations were carried out using the convergent close-coupling method and the relativistic optical potential approach. Absolute values of the grand total, positronium formation and grand total minus positronium formation cross sections are presented over the energy range of 1?60?eV. Elastic differential cross sections (DCS), for selected energies, are also presented both below and above the positronium formation threshold. Fine energy-step measurements of the positronium formation cross section over the energy range of 4.4?8.4?eV, and measurements of the elastic DCS at the energies of 5.33 and 6.64?eV, have been carried out to investigate the ionization threshold regions corresponding to the 2P3/2 and 2P1/2 states of the Xe+ ion. The present results are compared with both experimental and theoretical values from the literature where available.

Invited Article: An improved double-toroidal spectrometer for gas phase (e,2e) studies

A new spectrometer is described for measuring the momentum distributions of scattered electrons arising from electron-atom and electron-molecule ionization experiments. It incorporates and builds on elements from a number of previous designs, namely, a source of polarized electrons and two high-efficiency electrostatic electron energy analyzers. The analyzers each comprise a seven-element retarding-electrostatic lens system, four toroidal-sector electrodes, and a fast position-and-time-sensitive two-dimensional delay-line detector. Results are presented for the electron-impact-induced ionization of helium and the elastic scattering of electrons from argon and helium which demonstrate that high levels of momentum resolution and data-collection efficiency are achieved. Problematic aspects regarding variations in collection efficiency over the accepted momentum phase space are addressed and a methodology for their correction presented. Principles behind the present design and previous designs for electrostatic analyzers based around electrodes of toroidal-sector geometry are discussed and a framework is provided for optimizing future devices.