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dc.contributor.authorJones, D. B.
dc.contributor.authorAli, E.
dc.contributor.authorNixon, K. L.
dc.contributor.authorLimão-Vieira, P.
dc.contributor.authorHubin-Franskin, M.-J.
dc.contributor.authorDelwiche, J.
dc.contributor.authorNing, C. G.
dc.contributor.authorColgan, J.
dc.contributor.authorMurray, A. J.
dc.contributor.authorMadison, D. H.
dc.contributor.authorBrunger, M. J.
dc.date.accessioned2018-04-19T14:41:03Z
dc.date.available2018-04-19T14:41:03Z
dc.date.issued2015-11-14
dc.identifier.citationElectron- and photon-impact ionization of furfural 2015, 143 (18):184310 The Journal of Chemical Physics
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.doi10.1063/1.4935444
dc.identifier.urihttp://hdl.handle.net/2436/621252
dc.description.abstractThe 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.
dc.language.isoen
dc.relation.urlhttp://aip.scitation.org/doi/10.1063/1.4935444
dc.subjectElectron- and photon-impact ionization of furfural
dc.titleElectron- and photon-impact ionization of furfural
dc.typeJournal article
dc.identifier.journalThe Journal of Chemical Physics
dc.contributor.institutionSchool of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia
dc.contributor.institutionDepartment of Physics, Missouri University of Science and Technology, Rolla, Missouri 65409, USA
dc.contributor.institutionDepartamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, Brazil
dc.contributor.institutionLaboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal
dc.contributor.institutionDépartment de Chimie, Université de Liège, Institut de Chimie-Bât. B6C, B-4000 Liège 1, Belgium
dc.contributor.institutionDépartment de Chimie, Université de Liège, Institut de Chimie-Bât. B6C, B-4000 Liège 1, Belgium
dc.contributor.institutionState Key Laboratory of Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing 100084, China
dc.contributor.institutionTheoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
dc.contributor.institutionPhoton Science Institute, School of Physics and Astronomy, University of Manchester, Manchester M13 9PL, United Kingdom
dc.contributor.institutionDepartment of Physics, Missouri University of Science and Technology, Rolla, Missouri 65409, USA
dc.contributor.institutionSchool of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia
html.description.abstractThe 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.


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