Article
Biochemistry & Molecular Biology
Ana I. Lozano, Filipe Costa, Xueguang Ren, Alexander Dorn, Lidia Alvarez, Francisco Blanco, Paulo Limao-Vieira, Gustavo Garcia
Summary: This paper presents experimental results for the electron impact ionization of benzene, providing double and triple differential cross sections at an incident energy of 90 eV. The most intense ionization channel is associated with the formation of the parent ion. The study also derives a semi-empirical formula for inelastic angular distribution function in electron transport simulations based on the DDCS results.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Physics, Multidisciplinary
Yiao Wang, Zhenpeng Wang, Maomao Gong, Chunkai Xu, Xiangjun Chen
Summary: The theoretical studies presented in this report investigate the electron impact triple differential cross sections of two bio-molecules, pyrimidine and tetrahydrofurfuryl alcohol. The results show that the multi-center distorted-wave method accurately describes the experimental data and emphasize the significant influence of molecular ionic multi-center potential on the interaction between low energy electrons and DNA analogues.
Article
Optics
Manish Patel, Matthew Harvey, Ahmad Sakaamini, Andrew James Murray
Summary: New (e, 2e) differential cross-section measurements of xenon are presented as the scattering geometry changes. These measurements are compared to previous measurements of noble gases and lower-energy measurements of xenon. The relative cross section ratio between xenon and helium is measured, allowing for the determination of absolute differential cross sections of xenon.
Article
Chemistry, Physical
Prithvi Singh, Vijay Bagul, Christophe Champion
Summary: In this study, theoretical triply differential cross sections (TDCS) for 250 eV electron and positron impact ionization of the methane molecule were calculated using the second-order distorted-wave Born approximation (DWBA2) under different momentum transfer conditions. The experimental data were compared with the current theoretical predictions, as well as with the molecular three body distorted wave (M3DW) approximation and the generalized Sturmian function (GSF) theoretical models in a non-coplanar geometry. The results obtained within the DWBA2 theory showed better agreement with the experimental results in the low analyzer scattering plane, compared to the GSF results. The M3DW results also exhibited agreement with the experimental results, particularly in the perpendicular plane geometry. Moreover, significant differences between electron and positron TDCS were observed.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Atomic, Molecular & Chemical
Ritu Sharawat, Meenakshi Kumari, Rajeev Kumar, Ravinder Sharma
Summary: In this study, the relative single and double differential ionization cross-sections of the hydrogen bromide molecule and its ions were theoretically evaluated. The derived results not only have importance in spectrometry but also in atmospheric sciences.
EUROPEAN JOURNAL OF MASS SPECTROMETRY
(2022)
Article
Chemistry, Medicinal
Xue Wei, Wei-bo Cui, Gui-ya Qin, Xiu-e Zhang, Feng-yi Sun, Hui Li, Jing-fu Guo, Ai-min Ren
Summary: In this study, the photophysical properties of a series of Ru(II) complexes were investigated using density functional theory and time-dependent density functional theory methods. It was found that replacing methoxyls with pyrene groups greatly improved the lifetime of the complex, while adding acetylenyl groups subtly enhanced the two-photon absorption cross-section. These findings provide valuable theoretical guidance for the design and synthesis of efficient two-photon photosensitizers.
JOURNAL OF MEDICINAL CHEMISTRY
(2023)
Article
Optics
Adrien Devolder, Timur V. Tscherbul, Paul Brumer
Summary: The optical theorem has been generalized to the case of incident scattering state being a superposition of internal states. It provides a route to control the total integral cross section. The study shows that extensive control is possible over ultracold collisions of oxygen molecules and Rb-85-Rb-85 collisions, promising systems for the experimental demonstration of the quantum interference control of the total scattering cross section.
Article
Optics
Andrew James Murray, Joshua Rogers
Summary: This study presents (e, 2e) differential cross-section measurements from krypton in the perpendicular plane, where the incident electron beam is orthogonal to the scattered and ejected electrons. Data were obtained at incident energies from 30 to 120 eV above the ionization potential and compared to previous measurements and calculations from different models. The results confirm previous findings and are compared to recent data for argon under the same kinematic conditions to highlight similarities and differences.
Article
Chemistry, Physical
Jakob D. Asmussen, Abdul R. Abid, Akgash Sundaralingam, Bjorn Bastian, Keshav Sishodia, Subhendu De, Ltaief Ben Ltaief, Sivarama Krishnan, Henrik B. Pedersen, Marcel Mudrich
Summary: This study investigates the fragmentation of cytosine and thymine molecules induced by extreme-ultraviolet irradiation, comparing the effects of direct and indirect ionization. It is found that Penning ionization causes less fragmentation compared to direct photoionization. The fragmentation is efficiently suppressed when these molecules are complexed with water molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Spectroscopy
Zhenpeng Wang, Maomao Gong, Xingyu Li, Song Bin Zhang, Xiangjun Chen
Summary: Theoretical investigation of the (e, 2e) triple-differential cross sections of tetrahydropyran and 1,4-dioxane molecules was conducted using the multicenter distorted-wave method, with comparisons made to previous experiments. The calculations accurately described the measurements, particularly in the binary region, highlighting the importance of the multicenter short range potential in the dynamics of the single ionization process.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
(2021)
Article
Physics, Multidisciplinary
A. Igarashi, D. Kato
Summary: In this study, collisions between proton and helium were studied using a semi-classical atomic orbital expansion method, with the explicit consideration of two electrons. Differential cross sections with respect to the projectile scattering angle were calculated for various processes including elastic scattering, 2(1)S and 2(1)P excitation, single electron capture, and single ionization. The results show good agreement with experiments, except for a few discrepancies in elastic scattering and single electron capture with target excitation.
Article
Optics
Nikita Dhankhar, R. Choubisa
Summary: This paper investigates the triple differential cross section (TDCS) for the (e, 2e) process on H2O molecule, comparing the impact of plane wave and twisted electron beam, as well as the effect of OAM number and opening angle on the TDCS.
Article
Physics, Multidisciplinary
Guo-Jie Bian, Jyh-Ching Chang, Ke-Ning Huang, Chen-Sheng Wu, Yong-Jun Cheng, Kai Wang, Yong Wu
Summary: In this study, the electron-impact ionization of lithium-like ions was investigated using a combination of two-potential distorted-wave and R-matrix methods with a relativistic correction. The results showed that indirect ionization processes become significant for incident energies larger than about four times the ionization energy, and contributions from exchange effects along the isoelectronic sequence were found to be important. This method can be used to obtain systematic ionization cross sections for highly charged ions across a wide incident energy range.
Article
Chemistry, Physical
A. Garcia-Abenza, A. I. Lozano, L. Alvarez, J. C. Oller, J. Rosado, F. Blanco, P. Limao-Vieira, G. Garcia
Summary: In this study, a complete and self-consistent cross section dataset for electron transport simulations through gaseous benzene in the energy range 0.1-1000 eV has been compiled and evaluated through a combined experimental and computational approach. The compiled dataset was used as input for event-by-event Monte Carlo simulations to examine the magnetically confined electron transport through gaseous benzene, and the simulated transmitted intensity was compared with experimental data for different incident energies and benzene gas pressures.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Rajbeer Singh, Satyendra Pal
Summary: Energy-dependent partial differential ionization cross sections and integral cross sections for n-butane by electron impact corresponding to the formation of various major cations are calculated using a revisited Jain-Khare semiempirical formulation. Averaged energies of the secondary electrons are also derived. Ionization rate coefficients are evaluated as a function of temperature. The calculated partial and total ionization cross sections show satisfactory agreement with experimental and theoretical results.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Optics
A. Garcia-Abenza, A. Lozano, L. Alvarez, J. C. Oller, F. Blanco, P. Stokes, R. D. White, J. de Urquijo, P. Limao-Vieira, D. B. Jones, M. J. Brunger, G. Garcia
Summary: A self-consistent data set for Monte Carlo simulations of electron transport through gaseous tetrahydrofuran (THF) in the energy range of 1-100 eV has been compiled and validated using accurate measurements of total electron scattering cross sections (TCSs). Monte Carlo simulations of electron transport through a gas cell containing THF were performed for different beam energies and pressures, and compared with experimental data to assess the accuracy of the proposed data set.
EUROPEAN PHYSICAL JOURNAL D
(2021)
Article
Chemistry, Multidisciplinary
Matt Jellicoe, Aghil Igder, Clarence Chuah, Darryl B. Jones, Xuan Luo, Keith A. Stubbs, Emily M. Crawley, Scott J. Pye, Nikita Joseph, Kasturi Vimalananthan, Zoe Gardner, David P. Harvey, Xianjue Chen, Filomena Salvemini, Shan He, Wei Zhang, Justin M. Chalker, Jamie S. Quinton, Youhong Tang, Colin L. Raston
Summary: The study demonstrates that efficient mixing and separation of immiscible liquids can be achieved without the need for additional substances, through specific designs utilizing liquids of different densities. Innovative designs of tube shapes and control of rotation speeds can enable high inter-phase mass transfer, helping to overcome limitations at liquid interfaces.
Article
Biochemistry & Molecular Biology
Dale L. Muccignat, Peter W. Stokes, Daniel G. Cocks, Jason R. Gascooke, Darryl B. Jones, Michael J. Brunger, Ronald D. White
Summary: This study proposes a method to extract electron-liquid phase cross-sections through measuring energy loss spectra of scattered electrons. Machine learning techniques and Monte Carlo simulation are used to invert the data and extract the cross-sections. The accuracy of the extracted cross-sections varies, with the elastic cross-section for neon found to be within 9% accuracy, while simultaneous extraction of elastic and ionisation cross-sections decreases the accuracy.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Yuzhu Lu, Chuangang Ning
Summary: This study reports the energy-difference measurement of a salt-water complex and discovers three isomers for both the negatively charged and neutral complexes. These results can serve as a benchmark for the development of theoretic methods for weakly bound complexes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Optics
A. Souza Barbosa, M. Mendes, N. C. Jones, S. V. Hoffmann, M. H. F. Bettega, M. J. Brunger, P. Limao-Vieira
Summary: In this study, the absorption spectrum of ethanol in the range of 5.64-10.78 eV (220-115 nm) was investigated using ab initio theoretical and experimental methods. The results show that the photolysis lifetime of ethanol in the Earth's atmosphere is short and solar photolysis has a weak impact on the atmosphere.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2022)
Article
Physics, Multidisciplinary
S. Amiri Bidvari, R. Fathi, M. J. Brunger
Summary: In this study, the single ionization of helium atoms is investigated using high impact energy projectiles. The fully differential cross sections are calculated using the four-body continuum-distorted-wave method and compared with other experimental and theoretical results.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Review
Chemistry, Physical
Ana Lozano, Adrian Garcia-Abenza, Francisco Blanco Ramos, Mahmudul Hasan, Daniel S. Slaughter, Thorsten Weber, Robert P. McEachran, Ronald D. White, Michael J. Brunger, Paulo Limao-Vieira, Gustavo Garcia Gomez-Tejedor
Summary: This Review presents a comparative study between electron and positron scattering cross sections from CO2 molecules. The study reveals important differences in their scattering behavior at different energies. It provides a comprehensive set of scattering cross section data for both electron and positron, including elastic and inelastic scattering channels. However, inconsistencies found between different model potential calculations suggest the need for more sophisticated methods in future calculations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Optics
R. A. A. Amorim, A. C. Diniz, C. B. Oliveira, O. L. Oliveira Junior, D. B. Jones, F. Blanco, G. Garcia, M. J. Brunger, M. C. A. Lopes
Summary: In this study, the mass spectrum and appearance energies of ionic fragments formed in the collisions of electrons with 2-butanol were investigated using a HIDEN-EPIC300 mass spectrometer. The results provided an extended understanding of the cationic fragments and their relative abundances, with some fragments being reported for the first time in this work. The study also determined the appearance energies of the fragments, contributing to the understanding of their formation processes.
EUROPEAN PHYSICAL JOURNAL D
(2022)
Article
Chemistry, Physical
Rui Zhang, Yuzhu Lu, Rulin Tang, Chuangang Ning
Summary: In this study, more accurate electron affinity values of Sc and Y and the electronic structure of their negative ions were determined using the slow-electron velocity-map imaging method. The electron affinity values were found to be 0.179378(22) eV for Sc and 0.31129(22) eV for Y. The ground states of Sc- and Y- were identified, and several excited states were observed for both ions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
B. P. Marinkovic, R. P. McEachran, D. V. Fursa, I. Bray, H. Umer, F. Blanco, G. Garcia, M. J. Brunger, L. Campbell, D. B. Jones
Summary: This study applies optical potential, relativistic optical potential, relativistic convergent close-coupling, and binary encounter Bethe models to electron scattering from gas-phase cadmium, presenting integral cross sections for elastic scattering, summed discrete electronic-state excitation, and ionization scattering processes over an extended incident electron-energy range. The theoretical and experimental results are compared to previous calculations and measurements. Recommended electron cross-section datasets are constructed over an incident electron energy range of 0.01-10 000 eV.
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
(2023)
Article
Environmental Sciences
Laurence Campbell, Michael J. Brunger
Summary: Electrons in the Earth's nighttime mesosphere are produced through ionization by cosmic rays and Lyman-a radiation. The actual energy of the electrons may yield different results compared to assuming they are at ambient temperature. This study finds that there is negligible difference in electron densities calculated using the ambient temperature or detailed interaction models.
Article
Optics
R. A. A. Amorim, C. B. Oliveira, O. L. Oliveira Junior, A. C. Diniz, D. B. Jones, J. Rosado, F. Blanco, G. Garcia, M. J. Brunger, M. C. A. Lopes
Summary: Partial ionization cross section (PICS) measurements were conducted for 38 cations of 2-butanol created through electron impact in the energy range from threshold ionization to 100 eV. These PICSs correspond to the cationic fragments with the highest intensity signal registered in our previously reported 2-butanol mass spectrum. Experimental and theoretical total ionization cross sections (TICSs) for the electron impact of 2-butanol are also reported, showing good agreement between measured and calculated TICS within their common energy regimes.
EUROPEAN PHYSICAL JOURNAL D
(2023)
Article
Physics, Atomic, Molecular & Chemical
Laurence Campbell, Dale L. Muccignat, Michael J. Brunger
Summary: The concept of treating subranges of the electron energy spectrum as species in chemical models is investigated in this study. By incorporating electron interactions as additional rate equations, the aim is to simplify the modification of chemical models. It is anticipated that this method will improve computational efficiency compared to other methods. The study focuses on its application in simulating electron processes in the atmosphere and its potential use in other areas.
Article
Optics
K. R. Hamilton, O. Zatsarinny, K. Bartschat, B. Predojevic, D. Sevic, B. P. Marinkovic, M. J. Brunger
Summary: We report detailed differential cross section (DCS) calculations and limited DCS measurements for excitation of the 5 S-2(1/2) -> 5 P-2(1/2) and 5 S-2(1/2) -> 5 P-2(3/2) states in rubidium. Good agreement is found between the calculated and measured DCS for the unresolved 5 P-2(1/2,3/2) states, with the best accord being found between the DBSR predictions and the measured data.
EUROPEAN PHYSICAL JOURNAL D
(2022)