Structures and Energetics of New Nitrogen and Silicon Molecules: An Ab Initio Study of Si2N2

@inproceedings{Ornellas1996StructuresAE,
  title={Structures and Energetics of New Nitrogen and Silicon Molecules: An Ab Initio Study of Si2N2},
  author={Fernando Rei Ornellas and Suehiro Iwata},
  year={1996}
}
New species with molecular formula Si2N2, not yet observed experimentally, are described theoretically for the first time. Nine different stationary points have been examined and the effects of electronic correlation on the structural parameters, harmonic frequencies, and relative energies are described at increasingly higher levels of correlation treatment (MP2, MP4, CCSD(T)). The global minimum corresponds to a linear singlet state (1Σg+) SiNNSi. At the CCSD(T) level, the next most stable… CONTINUE READING

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