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.
D. B. Jones and E. Ali and K. L. Nixon and P. Limão-Vieira and M. Hubin-Franskin and J. Delwiche and C. G. Ning and J. Colgan and A. J. Murray and D. H. Madison and M. .. Brunger, "Electron- and Photon-Impact Ionization of Furfural," Journal of Chemical Physics, vol. 143, no. 18, American Institute of Physics (AIP), Jan 2015.
The definitive version is available at https://doi.org/10.1063/1.4935444
Center for High Performance Computing Research
Keywords and Phrases
Aldehydes; Calculations; Furfural; Ionization; Molecular Orbitals; Molecular Orientation; Photoelectron Spectroscopy; Photoionization; Photons; Ab Initio Calculations; Electron Impact-Ionization; Highest Occupied Molecular Orbital; Outer Valence Green's Functions; Photoelectron Spectrum; Theoretical Calculations; Triple Differential Cross Sections; Vibrational Structures; Impact Ionization
International Standard Serial Number (ISSN)
Article - Journal
© 2015 American Institute of Physics Inc., All rights reserved.
01 Jan 2015