Relationship between polarization-averaged molecular-frame photoelectron angular distributions and geometry
Entity
UAM. Departamento de QuímicaPublisher
American Physical SocietyDate
2013-12-17Citation
10.1103/PhysRevA.88.063409
Physics review A 88.6 (2013): 063409
ISSN
1050-2947 (print); 1094-1622 (online)DOI
10.1103/PhysRevA.88.063409Funded by
This work was supported by the Advanced Grant of the European Research Council XCHEM 290853, the MICINN Projects No. FIS2010-15127 and No.CSD 2007-00010 (Spain), the ERA-Chemistry Project PIM2010EEC-00751, the European Grant MC-ITN CORINF, and the European COST Actions CM0702 and CM1204Project
info:eu-repo/grantAgreement/EC/FP7/290853; Gobierno de España. FIS2010-15127; Gobierno de España. CSD 2007-00010; info:eu-repo/grantAgreement/EC/FP7/264951Editor's Version
http://dx.doi.org/10.1103/PhysRevA.88.063409Subjects
QuímicaRights
© 2013 American Physical SocietyAbstract
We present a theoretical study of vibrationally resolved and unresolved molecular-frame photoelectron angular distributions (MFPADs) resulting from K-shell photoionization of N2, CO, C2H2, NH3, CH4, CF4, BF3, and SF6 in the range of photoelectron energies 0–500 eV. We show that the MFPADs of NH3 and CH4, averaged over the polarization direction, image the molecular geometry at very low energies but also at selected higher energies. For all other molecules, the MFPADs do not image the system’s geometry. However, for molecules containing heavy atoms in the periphery, CF4, BF3, and SF6, and for N2 and CO, the polarization-averaged MFPADs reflect the partial accumulation of the photoelectron density in the region surrounded by the peripheral atoms. For energies at which this accumulation occurs, the MFPADs encode information about the three dimensional arrangement of the system. In general, the polarization averaged MFPADs remain quite anisotropic even at photoelectron energies as high as 500 eV
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Google Scholar:Plésiat, Etienne
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Decleva, Piero
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Martín García, Fernando
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