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Photoelectron Spectroscopy of Molecules Beyond the Electric Dipole Approximation
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Korea Adv Inst Sci & Technol, Dept Chem, Daejeon 34141, South Korea..ORCID iD: 0000-0003-1671-8298
Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden.;Orebro Univ, Sch Sci & Technol, S-70182 Orebro, Sweden..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1191-4954
2019 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 15, no 10, p. 5483-5494Article in journal (Refereed) Published
Abstract [en]

A methodology implemented to compute photoionization cross sections beyond the electric dipole approximation using Gaussian type orbitals for the initial state and plane waves for the final state is applied to molecules of various sizes. The molecular photoionization cross sections computed for valence molecular orbitals as a function of photon energy present oscillations due to the wave-like nature of both the outgoing photoelectron and of the incoming photon. These oscillations are damped by rotational and vibrational averaging or by performing a k-point summation for the solid state case. For core orbitals, the corrections introduced by going beyond the electric dipole approximation are comparable to the atomic case. For valence orbitals, nondipole corrections to the total photoinization cross sections can reach up to 20% at photon energies above 1 keV. The corrections to the differential cross sections calculated at the magic angle are larger, reaching values between 30% and 50% for all molecules included. Our findings demonstrate that photoelectron spectroscopy, especially angle-resolved, on, e.g., molecules and clusters on surfaces, using high photon energies, must be accompanied by theories that go beyond the electric dipole approximation.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2019. Vol. 15, no 10, p. 5483-5494
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-262957DOI: 10.1021/acs.jctc.9b00470ISI: 000489678700028PubMedID: 31509709Scopus ID: 2-s2.0-85072975282OAI: oai:DiVA.org:kth-262957DiVA, id: diva2:1374996
Note

QC 20191203

Available from: 2019-12-03 Created: 2019-12-03 Last updated: 2020-01-29Bibliographically approved

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Brumboiu, Iulia EmiliaNorman, Patrick

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