Electron- and proton-induced ionization of pyrimidine
Abstract
This present work describes a quantum-mechanically based model of the electron- and proton-induced ionization of isolated pyrimidine molecules. The impact energies range from the target ionization threshold up to ~1 keV for electrons and from 10 keV up to 10 MeV for protons. The cross-section calculations are performed within the 1st Born approximation in which the ejected electron is described by a Coulomb wave whereas the incident and the scattered projectiles are both described by plane waves. The pyrimidine target is described using the Gaussian 09 software package. Furthermore, our theoretical predictions obtained are in good agreement with experimental absolute total cross sections, while large discrepancies are observed between existing semi-empirical models and the present calculations.
- Authors:
-
- Univ. of Bordeaux, Talence (France)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1235271
- Report Number(s):
- SAND2015-0879J
Journal ID: ISSN 1434-6060; 565604
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- European Physical Journal. D, Atomic, Molecular, Optical and Plasma Physics
- Additional Journal Information:
- Journal Volume: 69; Journal Issue: 5; Journal ID: ISSN 1434-6060
- Publisher:
- Springer
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Champion, Christophe, Quinto, Michele, and Weck, Philippe F. Electron- and proton-induced ionization of pyrimidine. United States: N. p., 2015.
Web. doi:10.1140/epjd/e2015-60095-6.
Champion, Christophe, Quinto, Michele, & Weck, Philippe F. Electron- and proton-induced ionization of pyrimidine. United States. https://doi.org/10.1140/epjd/e2015-60095-6
Champion, Christophe, Quinto, Michele, and Weck, Philippe F. Fri .
"Electron- and proton-induced ionization of pyrimidine". United States. https://doi.org/10.1140/epjd/e2015-60095-6. https://www.osti.gov/servlets/purl/1235271.
@article{osti_1235271,
title = {Electron- and proton-induced ionization of pyrimidine},
author = {Champion, Christophe and Quinto, Michele and Weck, Philippe F},
abstractNote = {This present work describes a quantum-mechanically based model of the electron- and proton-induced ionization of isolated pyrimidine molecules. The impact energies range from the target ionization threshold up to ~1 keV for electrons and from 10 keV up to 10 MeV for protons. The cross-section calculations are performed within the 1st Born approximation in which the ejected electron is described by a Coulomb wave whereas the incident and the scattered projectiles are both described by plane waves. The pyrimidine target is described using the Gaussian 09 software package. Furthermore, our theoretical predictions obtained are in good agreement with experimental absolute total cross sections, while large discrepancies are observed between existing semi-empirical models and the present calculations.},
doi = {10.1140/epjd/e2015-60095-6},
journal = {European Physical Journal. D, Atomic, Molecular, Optical and Plasma Physics},
number = 5,
volume = 69,
place = {United States},
year = {Fri Mar 27 00:00:00 EDT 2015},
month = {Fri Mar 27 00:00:00 EDT 2015}
}
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Works referencing / citing this record:
Electron scattering and transport in biofuels, biomolecules and biomass fragments
journal, March 2017
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- International Reviews in Physical Chemistry, Vol. 36, Issue 2