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More π, please: What drives the formation of unsaturated molecules in the interstellar medium?
Chem Sci
January 2025
Instituto de Química, Universidad de Antioquia Calle 70 No. 52-21 Medellín 050010 Colombia
We present a computational investigation into the fragmentation pathways of ethanolamine (CHNO, EtA), propanol (CHO, PrO), butanenitrile (CHN, BuN), and glycolamide (CHNO, GlA)-saturated organic molecules detected in the interstellar medium (ISM), particularly in the molecular cloud complex Sagittarius B2 (Sgr B2) and its molecular cloud G+0.693-0.027.
View Article and Find Full Text PDFCross-Section Calculations for Electron-Impact Ionization of Pyrimidine Molecule and Its Halogenated Derivatives: 2-Chloropyrimidine, 5-Chloropyrimidine, 2-Bromopyrimidine and 5-Bromopyrimidine.
Molecules
December 2024
Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, ul. Gabriela Narutowicza 11/12, 80-233 Gdańsk, Poland.
The total cross-sections for the single electron-impact ionization of pyrimidine (CHN), 2-chloropyrimidine (2-CHClN), 5-chloropyrimidine (5-CHClN), 2-bromopyrimidine (2-CHBrN) and 5-bromopyrimidine (5-CHBrN) molecules have been calculated with the binary-encounter-Bethe model from the ionization threshold up to 5 keV. The input data for the BEB calculations concerning electronic structure of the studied targets have been obtained with quantum chemical methods including the Hartree-Fock (H-F) and the outer valence Green function (OVGF) methods. The calculated cross-section for the ionization of the pyrimidine molecules due to electron impact is compared with available experimental and theoretical data.
View Article and Find Full Text PDFGeant4-DNA development for atmospheric applications: N, O and CO models implementation.
Phys Med
December 2024
Physics Dep., Sapienza U. of Rome, p.le Aldo Moro, 2, 00185, Rome, Italy; INFN, Sec. of Rome, p.le Aldo Moro, 2, 00185, Rome, Italy.
Article Synopsis
- * New electron interaction models for nitrogen, oxygen, and carbon dioxide have been validated up to 10 MeV, which is important given carbon dioxide's role as a greenhouse gas.
- * Results show that the models align well with existing literature, confirming their reliability and enabling further research into the effects of ionization on atmospheric chemistry and climate impacts.
Analysis of perfluoroalkyl carboxylates and perfluoroalkyl sulfonates in environmental water by in-port arylation gas chromatography-electron impact ionization-mass spectrometry.
Environ Sci Pollut Res Int
December 2024
College of Economics and Environmental Policy, Okinawa International University, Ginowan, Okinawa, 901-2701, Japan.
Per- and polyfluoroalkyl substances (PFAS) are persistent environmental pollutants that have been used for various purposes. Although PFAS can pollute the environment in a variety of areas related to the use, storage, and disposal of their products, there are insufficient data on the extent of PFAS pollution outside industrialized countries with their manufacturing facilities. Most of the analyses depend on high-cost liquid chromatography-tandem mass spectrometry.
View Article and Find Full Text PDFElectron-impact ionization of water molecules at low impact energies.
J Chem Phys
October 2024
LPCT, UMR CNRS 7019, Université de Lorraine, 57000 Metz, France.
The electron-impact ionization of water molecules at low impact energies is investigated using a theoretical approach named M3CWZ. In this model, which considers exchange effects and post-collision interaction, the continuum electrons (incident, scattered, and ejected) are all described by a Coulomb wave that corresponds to distance-dependent charges generated from the molecular target properties. Triple differential cross-sections for low impact energy ionization of either the 1b1 or 3a1 orbitals are calculated for several geometrical and kinematical configurations, all in the dipole regime.
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