Abstract

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.

Department(s)

Physics

Research Center/Lab(s)

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)

0021-9606

Document Type

Article - Journal

Document Version

Final Version

File Type

text

Language(s)

English

Rights

© 2015 American Institute of Physics Inc., All rights reserved.

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