• Corpus ID: 244714806

Predictive simulations of core electron binding energies of halogenated species adsorbed on ice surfaces from relativistic quantum embedding calculations

@inproceedings{Opoku2021PredictiveSO,
  title={Predictive simulations of core electron binding energies of halogenated species adsorbed on ice surfaces from relativistic quantum embedding calculations},
  author={Richard Asamoah Opoku and C{\'e}line Toubin and A. Gomes},
  year={2021}
}
We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a density functional theory (DFT) description of the ice surface with that of the halogen species with the recently developed relativistic corevalence separation equation of motion coupled cluster (CVS-EOM-IP… 

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