Electron- and photon-impact ionization of furfural

D. B. Jones; E. Ali; K. L. Nixon; P. Limão-Vieira; M.-J. Hubin-Franskin; J. Delwiche; C. G. Ning; J. Colgan; A. J. Murray; D. H. Madison; M. J. Brunger

doi:10.1063/1.4935444

Electron- and photon-impact ionization of furfural

D. B. Jones, E. Ali, K. L. Nixon, P. Limão-Vieira, M.-J. Hubin-Franskin, J. Delwiche, C. G. Ning, J. Colgan, A. J. Murray, D. H. Madison, M. J. Brunger

Research output: Contribution to journal › Article › peer-review

Abstract

The He() 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.

Original language	English
Pages (from-to)	184310-1-184310-10
Journal	The Journal of chemical physics
Volume	143
DOIs	https://doi.org/10.1063/1.4935444
Publication status	Published - 12 Nov 2015

Keywords

Furfural, (e,2e) Ionization

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10.1063/1.4935444

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title = "Electron- and photon-impact ionization of furfural",

abstract = "The He() 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{\textquoteright}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.",

keywords = "Furfural, (e,2e) Ionization",

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year = "2015",

month = nov,

day = "12",

doi = "10.1063/1.4935444",

language = "English",

volume = "143",

pages = "184310--1--184310--10",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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TY - JOUR

T1 - Electron- and photon-impact ionization of furfural

AU - Jones, D. B.

AU - Ali, E.

AU - Nixon, K. L.

AU - Limão-Vieira, P.

AU - Hubin-Franskin, M.-J.

AU - Delwiche, J.

AU - Ning, C. G.

AU - Colgan, J.

AU - Murray, A. J.

AU - Madison, D. H.

AU - Brunger, M. J.

PY - 2015/11/12

Y1 - 2015/11/12

N2 - The He() 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.

AB - The He() 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.

KW - Furfural, (e,2e) Ionization

U2 - 10.1063/1.4935444

DO - 10.1063/1.4935444

M3 - Article

SN - 0021-9606

VL - 143

SP - 184310-1-184310-10

JO - The Journal of chemical physics

JF - The Journal of chemical physics

ER -

Electron- and photon-impact ionization of furfural

Abstract

Keywords

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