Theoretical studies of the ground and excited states of the NaLi molecule by the IOTC CASPT2 method

@article{Stachowiak2019TheoreticalSO,
  title={Theoretical studies of the ground and excited states of the NaLi molecule by the IOTC CASPT2 method},
  author={M. Stachowiak and M. Barysz},
  journal={Structural Chemistry},
  year={2019},
  pages={1-9}
}
  • M. Stachowiak, M. Barysz
  • Published 2019
  • Chemistry
  • Structural Chemistry
    • Theoretical description of excited states of molecules is still not a routine issue, and searching for methods best suited for this purpose is still an open problem. The molecular calculations are performed using the CASSCF/CASPT2 method for the potential energy curves of the ground and excited states of NaLi molecule. The derived spectroscopic constants are compared with the results of the MR FSCC and PP methods and with the experimental values. The relativistic infinite-order two-component… CONTINUE READING
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