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Density functional theory for molecular multiphoton ionization in the perturbative regime

D. Toffoli
•
P. Decleva
2012
  • journal article

Periodico
THE JOURNAL OF CHEMICAL PHYSICS
Abstract
A general implementation of the lowest nonvanishing order perturbation theory for the calculation of molecular multiphoton ionization cross sections is proposed in the framework of density functional theory. Bound and scattering wave functions are expanded in a multicentric basis set and advantage is taken of the full molecular point group symmetry, thus enabling the application of the formalism to medium-size molecules. Multiphoton ionization cross sections and angular asymmetry parameters have been calculated for the two- and four-photon ionization of the H2+ molecule, for linear and circular light polarizations. Both fixed and random orientations of the target molecule have been considered. To demonstrate the efficiency of the proposed methodology, the two-photon cross section and angular asymmetry parameters for the HOMO and HOMO-1 orbital ionization of benzene are also presented.
DOI
10.1063/1.4754820
WOS
WOS:000309662700006
Archivio
http://hdl.handle.net/11368/2653516
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84870220831
Diritti
open access
license:digital rights management non definito
FVG url
https://arts.units.it/bitstream/11368/2653516/1/1.4754820.pdf
Soggetti
  • Benzene

  • Hydrogen

  • Quantum Theory

  • Physics and Astronomy...

  • Physical and Theoreti...

Web of Science© citazioni
11
Data di acquisizione
Mar 28, 2024
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