Practical approach for beryllium atomic clusters: TD-DFT potential energy surfaces from equilibrium to dissociation for excited states of 2s → 2p

@article{Xu2018PracticalAF,
  title={Practical approach for beryllium atomic clusters: TD-DFT potential energy surfaces from equilibrium to dissociation for excited states of 2s → 2p},
  author={L. Xu and Yuqing Xu and N. Cheung and K. Y. Wong},
  journal={Theoretical Chemistry Accounts},
  year={2018},
  volume={137},
  pages={1-17}
}
  • L. Xu, Yuqing Xu, +1 author K. Y. Wong
  • Published 2018
  • Physics
  • Theoretical Chemistry Accounts
  • To shed light on the spectroscopic energy-smearing mechanism of the recently developed technique for multi-element analysis (e.g., forensic tests on artworks), which is called plume laser-induced fluorescence, practically computer simulations need to be accurate and fast enough for generating wide-range excited-state potential energy surfaces (PESs) from equilibrium to dissociation of large (non-equilibrated) atomic clusters. Currently, all the very high-level post-Hartree–Fock theories (e.g… CONTINUE READING

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