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2013 | OriginalPaper | Buchkapitel

Imaging Orbitals by Ionization or Electron Attachment: The Role of Dyson Orbitals

verfasst von : B. Mignolet, T. Kùs, F. Remacle

Erschienen in: Imaging and Manipulating Molecular Orbitals

Verlag: Springer Berlin Heidelberg

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Abstract

Molecular orbitals are one-electron wave functions computed at a mean field level of approximation in electronic structure theory. Spatially resolved scanning tunneling microscopy (STM) experiments probe the electron density of a species with an extra electron or with a default of one electron, which strictly speaking, corresponds to a Dyson orbital. Dyson orbitals are one-electron wave functions that represent the density of the electron that is removed or attached to the molecule. They provide a correlated view of the wave function of the leaving electron. They are computed as the overlap between the neutral species and the species with a defect of one electron or an extra one. Dyson orbitals correspond to molecular orbitals of the neutral only when there is little electron relaxation in the charged species with respect to the neutral. They also play a crucial role in the interpretation of photoelectron angular distributions. We discuss the properties of Dyson orbitals in pentacene for electron attachment and removal and in C₆₀ and LiH with special reference to photoelectron angular distributions and the probing of ultrafast electron dynamics.

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Titel: Imaging Orbitals by Ionization or Electron Attachment: The Role of Dyson Orbitals
verfasst von: B. Mignolet
T. Kùs
F. Remacle
Verlag: Springer Berlin Heidelberg
Buch: Imaging and Manipulating Molecular Orbitals
Print ISBN: 978-3-642-38808-8

Electronic ISBN: 978-3-642-38809-5

Copyright-Jahr: 2013
DOI: https://doi.org/10.1007/978-3-642-38809-5_4

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