Luca Chiari

Total cross sections for positron and electron scattering from pyrimidine

In this paper we report original measurements of total cross sections for positron scattering from the important biomolecule pyrimidine. The energy range of these measurements was 0.3–45 eV, while the energy resolution was ~260 meV. In addition, we report theoretical results, calculated within the independent atom–screened additivity rule (IAM-SCAR) formalism, for the corresponding electron impact total cross sections. In that case the energy range is 1–10 000 eV. Total cross sections are very important input data for codes that seek to simulate charged-particle tracks in matter, as they define the mean-free path between collisions. As the present data and computations are to the best of our knowledge the first total cross sections to be reported for either positron or electron scattering from pyrimidine, they fill an important void in our available knowledge in the literature.

Positron scattering from 3-hydroxy-tetrahydrofuran

We report on the first measurements of total cross sections for positron scattering from the important bio-molecule 3-hydroxy-tetrahydrofuran. In this case the energy range of our work is 0.4–18.4 eV. While there are currently no theoretical data against which we can compare these results, a comparison with corresponding measurements for the geometrically similar species tetrahydrofuran is made. This comparison enables us to infer information on the role that the conformers of 3-hydroxy-tetrahydrofuran play in the scattering process.

Electronic States of Tetrahydrofurfuryl Alcohol (THFA) As Studied by VUV Spectroscopy and Ab Initio Calculations

The electronic spectroscopy of isolated tetrahydrofurfuryl alcohol (THFA) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.0-10.8 eV energy-range, with absolute cross-section measurements derived. The He(I) photoelectron spectrum was also collected to quantify ionization energies in the 9-16 eV spectral region. These experiments are supported by the first high-level ab initio calculations performed on the excited states of the neutral molecule and on the ground and excited state of the positive ion. The good agreement between the theoretical results and the measurements allows us to quantify for the first time the electronic-state spectroscopy of THFA. The present work also considers the question of the lowest energy conformers of the molecule and its population distribution at room temperature.

Experimental and theoretical cross sections for positron collisions with 3-hydroxy-tetrahydrofuran

Cross section results from a joint experimental and theoretical investigation into positron scattering from 3-hydroxy-tetrahydrofuran (3H-THF) are presented. Total and positronium (Ps) formation cross sections have been measured from 1 to 190 eV using the positron beamline at the Australian National University, which has an energy resolution between 60 and 100 meV. The total cross section (TCS) and the elastic and total inelastic integral cross sections in the energy range between 1 and 1000 eV have been computed within the Independent Atom Model using the Screening Corrected Additivity Rule approach. In addition, we have calculated elastic differential cross sections at selected incident energies. Our computations represent the first theoretical results reported for this target species, while our measured Ps formation cross sections are also novel. Comparison of the present TCS with the previous results from the University of Trento shows a good level of agreement at the lowest energies. We also provide a comparison between the present cross sections for 3H-THF and those from our earlier study on the parent molecule tetrahydrofuran.

Intermediate-energy differential and integral cross sections for vibrational excitation in α-tetrahydrofurfuryl alcohol

Differential and integral cross section measurements, for incident electron energies in the 20-50 eV range, are reported for excitation of several composite vibrational modes in α-tetrahydrofurfuryl alcohol (THFA). Optimisation and frequency calculations, using GAUSSIAN 09 at the B3LYP/aug-cc-pVDZ level, were also undertaken for the two most abundant conformers of THFA, with results being reported for their respective mode classifications and excitation energies. Those calculations assisted us in the experimental assignments of the composite features observed in our measured energy loss spectra. There are, to the best of our knowledge, no other experimental or theoretical data currently available in the literature against which we can compare the present results.

Positron scattering from the cyclic ethers oxirane, 1,4-dioxane, and tetrahydropyran

In this paper we report original measurements of total cross sections (TCSs) for positron scattering from the cyclic ethers oxirane (C(2)H(4)O), 1,4-dioxane (C(4)H(8)O(2)), and tetrahydropyran (C(5)H(10)O). The present experiments focus on the low energy range from ∼0.2u2009u2009tou2009u200950 eV, with an energy resolution smaller than 300 meV. This study concludes our systematic investigation into TCSs for a class of organic compounds that can be thought of as sub-units or moieties to the nucleotides in living matter, and which as a consequence have become topical for scientists seeking to simulate particle tracks in matter. Note that as TCSs specify the mean free path between collisions in such simulations, they have enjoyed something of a recent renaissance in interest because of that application. For oxirane, we also report original Schwinger multichannel elastic integral cross section (ICS) calculations at the static and static plus polarisation levels, and with and without Born-closure that attempts to account for the permanent dipole moment of C(2)H(4)O. Those elastic ICSs are computed for the energy range 0.5-10 eV. To the best of our knowledge, there are no other experimental results or theoretical calculations against which we can compare the present positron TCSs. However, electron TCSs for oxirane (also known as ethylene oxide) and tetrahydropyran do currently exist in the literature and a comparison to them for each species will be presented.

Dynamical (e,2e) studies of tetrahydropyran and 1,4-dioxane

We present experimental and theoretical results for the electron-impact ionization of the highest occupied molecular orbitals of tetrahydropyran and 1,4-dioxane. Using an (e,2e) technique in asymmetric coplanar kinematics, angular distributions of the slow ejected electron, with an energy of 20 eV, are measured when incident electrons at 250 eV ionize the target and scatter through an angle of either -10° or -15°. The data are compared with calculations performed at the molecular 3-body distorted wave level. Fair agreement between the theoretical model and the experimental measurements was observed. The similar structures for these targets provide key insights for assessing the limitations of the theoretical calculations. This study in turn facilitates an improved understanding of the dynamics in the ionization process.

Low-Energy Positron Scattering from Dihydropyran

We report on total cross section measurements for positron scattering from dihydropyran (C(5)H(8)O), with the energy range of the present study being 0.15-48 eV. To the best of our knowledge, there are currently no other corresponding experimental data or theoretical computations against which we can compare our results. The effect of this species important dipole moment and significant dipole polarizability on the scattering dynamics is considered, as is the opening of the positronium formation channel.

Experimental and theoretical cross sections for positron scattering from the pentane isomers

Isomerism is ubiquitous in chemistry, physics, and biology. In atomic and molecular physics, in particular, isomer effects are well known in electron-impact phenomena; however, very little is known for positron collisions. Here we report on a set of experimental and theoretical cross sections for low-energy positron scattering from the three structural isomers of pentane: normal-pentane, isopentane, and neopentane. Total cross sections for positron scattering from normal-pentane and isopentane were measured at the University of Trento at incident energies between 0.1 and 50 eV. Calculations of the total cross sections, integral cross sections for elastic scattering, positronium formation, and electronic excitations plus direct ionization, as well as elastic differential cross sections were computed for all three isomers between 1 and 1000 eV using the independent atom model with screening corrected additivity rule. No definitive evidence of a significant isomer effect in positron scattering from the pentane isomers appears to be present.

Total cross section measurements for positron scattering from acetone

AbstractWe report results from total cross section measurements for positron-acetone scattering. The energy range of these experiments was 0.2-23 eV, while the energy resolution of our positron beam was ~260 meV. The present data clearly highlight the important role played by the strong permanent dipole moment and significant dipole polarisability of the acetone molecule on the low-energy scattering dynamics of this system. For positron energies above about 6 eV the present data is found to be in quite good agreement with the only other total cross section results available in the literature from the Yamaguchi group, however, at lower energies the level of agreement is rather poor. To the best of our knowledge, no theoretical calculations are currently available for positron-acetone scattering.n PACS Codes: 34.80.Uv