Density functional theory for molecular multiphoton ionization in the perturbative regime

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Toffoli D., Decleva P.

JOURNAL OF CHEMICAL PHYSICS, vol.137, no.13, 2012 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 137 Issue: 13
  • Publication Date: 2012
  • Doi Number: 10.1063/1.4754820
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Middle East Technical University Affiliated: Yes


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 H-2(+) 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. (C) 2012 American Institute of Physics. []