Electron- and photon-impact ionization of furfural

Journal Article · Sat Nov 14 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4935444· OSTI ID:22493224

Jones, D. B. ^[1]; Ali, E.; Nixon, K. L. ^[2]; Hubin-Franskin, M. -J.; Delwiche, J. ^[3]; Ning, C. G. ^[4]; Colgan, J. ^[5]; Murray, A. J. ^[6]; others, and

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1. School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia)
2. Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil)
3. Départment de Chimie, Université de Liège, Institut de Chimie-Bât. B6C, B-4000 Liège 1 (Belgium)
4. State Key Laboratory of Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing 100084 (China)
5. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
6. Photon Science Institute, School of Physics and Astronomy, University of Manchester, Manchester M13 9PL (United Kingdom)

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.

• OSTI ID: 22493224
• Journal Information: Journal of Chemical Physics, Vol. 143, Issue 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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