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Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04753-w
Abstract: The low-lying electronic states CoGen−/0 (n = 4, 5) have been investigated with density functional theory and the state-of-the-art RASSCF/RASPT2 method to give assignments for the anion photoelectron spectra. The BP86 functional was employed to optimize the…
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Keywords:
ground states;
photoelectron spectra;
rasscf raspt2;
raspt2 ... See more keywords