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000172730 0247_ $$2doi$$a10.1088/1367-2630/16/10/103005
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000172730 1001_ $$0P:(DE-HGF)0$$aDauth, M.$$b0$$eCorresponding Author
000172730 245__ $$aAngle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation
000172730 260__ $$a[Bad Honnef]$$bDt. Physikalische Ges.$$c2014
000172730 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s172730
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000172730 520__ $$aFascinating pictures that can be interpreted as showing molecular orbitals have been obtained with various imaging techniques. Among these, angle resolved photoemission spectroscopy (ARPES) has emerged as a particularly powerful method. Orbital images have been used to underline the physical credibility of the molecular orbital concept. However, from the theory of the photoemission process it is evident that imaging experiments do not show molecular orbitals, but Dyson orbitals. The latter are not eigenstates of a single-particle Hamiltonian and thus do not fit into the usual simple interpretation of electronic structure in terms of molecular orbitals. In a combined theoretical and experimental study we thus check whether a Dyson-orbital and a molecular-orbital based interpretation of ARPES lead to differences that are relevant on the experimentally observable scale. We discuss a scheme that allows for approximately calculating Dyson orbitals with moderate computational effort. Electronic relaxation is taken into account explicitly. The comparison reveals that while molecular orbitals are frequently good approximations to Dyson orbitals, a detailed understanding of photoemission intensities may require one to go beyond the molecular orbital picture. In particular we clearly observe signatures of the Dyson-orbital character for an adsorbed semiconductor molecule in ARPES spectra when these are recorded over a larger momentum range than in earlier experiments. 
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000172730 7001_ $$0P:(DE-HGF)0$$aWiessner, M.$$b1
000172730 7001_ $$0P:(DE-Juel1)145012$$aFeyer, V.$$b2$$ufzj
000172730 7001_ $$0P:(DE-HGF)0$$aSchöll, A.$$b3
000172730 7001_ $$0P:(DE-HGF)0$$aPuschnig, P.$$b4
000172730 7001_ $$0P:(DE-HGF)0$$aReinert, F.$$b5
000172730 7001_ $$0P:(DE-HGF)0$$aKümmel, S.$$b6
000172730 773__ $$0PERI:(DE-600)1464444-7$$a10.1088/1367-2630/16/10/103005$$gVol. 16, no. 10, p. 103005 -$$n10$$p103005 $$tNew journal of physics$$v16$$x1367-2630$$y2014
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