Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability.

@article{Mohammed2009TimedependentDF,
  title={Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability.},
  author={Abdelsalam Mohammed and Hans {\AA}gren and Patrick Norman},
  journal={Physical chemistry chemical physics : PCCP},
  year={2009},
  volume={11 22},
  pages={4539-48}
}
Based on resonant-convergent-and thereby complex-electric-dipole polarizabilities, formulae for differential cross sections in resonant Raman spectroscopy are presented. In absorptive regions of the spectrum, there are phase delays in the induced polarization that enter the expressions for the cross sections. The theory is exemplified by calculations employing the adiabatic time-dependent density functional theory approximation, with applications on the low-lying, dipole-allowed, electronic… CONTINUE READING

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