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Title: Electron- and photon-impact ionization of furfural

The He(I) photoelectron spectrum of furfural has been investigated, with its vibrational structure assigned for the first time. The ground and excited ionized states are assigned through ab initio calculations performed at the outer-valence Green’s function level. Triple differential cross sections (TDCSs) for electron-impact ionization of the unresolved combination of the 4a″  +  21a′ highest and next-highest occupied molecular orbitals have also been obtained. Experimental TDCSs are recorded in a combination of asymmetric coplanar and doubly symmetric coplanar kinematics. The experimental TDCSs are compared to theoretical calculations, obtained within a molecular 3-body distorted wave framework that employed either an orientation average or proper TDCS average. The proper average calculations suggest that they may resolve some of the discrepancies regarding the angular distributions of the TDCS, when compared to calculations employing the orbital average.
Authors:
 [1] ; ;  [2] ;  [3] ;  [4] ;  [5] ; ;  [6] ;  [7] ;  [8] ;  [9] ;
  1. School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia)
  2. Department of Physics, Missouri University of Science and Technology, Rolla, Missouri 65409 (United States)
  3. Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil)
  4. (United Kingdom)
  5. Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)
  6. Départment de Chimie, Université de Liège, Institut de Chimie-Bât. B6C, B-4000 Liège 1 (Belgium)
  7. State Key Laboratory of Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing 100084 (China)
  8. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
  9. Photon Science Institute, School of Physics and Astronomy, University of Manchester, Manchester M13 9PL (United Kingdom)
Publication Date:
OSTI Identifier:
22493224
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANGULAR DISTRIBUTION; ASYMMETRY; COMPARATIVE EVALUATIONS; DIFFERENTIAL CROSS SECTIONS; DISTORTED WAVE THEORY; ELECTRON-MOLECULE COLLISIONS; ELECTRONS; FURFURAL; GREEN FUNCTION; IONIZATION; ORIENTATION; PHOTOELECTRON SPECTROSCOPY; PHOTONS; SYMMETRY; VALENCE