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Title: Collisions of low-energy electrons with cyclohexane

We report calculated cross sections for elastic scattering of low-energy electrons by cyclohexane (c-C{sub 6}H{sub 12}). We employed the Schwinger multichannel method implemented with norm-conserving pseudopotentials in the static-exchange and static-exchange plus polarization approximations, for impact energies up to 30 eV. We compare our calculated integral cross section with experimental total cross sections available in the literature. We also compare our calculated differential cross sections (DCSs) with experimental results for benzene and experimental and theoretical results for 1,4-dioxane, in order to investigate the similarities between those molecules under electron collisions. Although benzene is a cyclic six-carbon molecule, as cyclohexane, we found that the differential cross sections of the latter are more similar to those of 1,4-dioxane than those of benzene. These similarities suggest that the geometry may play an important role in the behavior of the DCSs of these molecules. Our integral cross section displays a broad structure at around 8.5 eV, in agreement with the total cross section experimental data of 8 eV and vibrational excitation data of 7.5 eV. The present integral cross section also shows the presence of a Ramsauer-Townsend minimum at around 0.12 eV. In general, our integral cross section shows a qualitative agreement with themore » experimental total cross section.« less
Authors:
;  [1]
  1. Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, 81531-990 Curitiba, Paraná (Brazil)
Publication Date:
OSTI Identifier:
22415421
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; APPROXIMATIONS; BENZENE; CARBON; COMPARATIVE EVALUATIONS; CYCLOHEXANE; DIFFERENTIAL CROSS SECTIONS; DIOXANE; ELASTIC SCATTERING; ELECTRON COLLISIONS; ELECTRONS; EV RANGE; EXCITATION; INTEGRAL CROSS SECTIONS; MOLECULES; POLARIZATION; POTENTIALS; TOTAL CROSS SECTIONS