Scientific article
Open access

Prediction of new inorganic molecules with quantum chemical methods

ContributorsGagliardi, Laura
Published inTheoretical Chemistry accounts, vol. 116, no. 1-3, p. 307-315
Publication date2006

Quantum chemistry can today be employed to invent new molecules and explore unknown molecular bonding. An overview of novel species containing metals bound to polynitrogen clusters is presented. The prediction of metal polyhydrides is discussed. Finally, some species containing gold that behaves as a halogen are described, together with recent advances in actinide chemistry and exploration of the nature of the actinide–actinide chemical bonding.

  • Metal-polynitrogen clusters
  • Metal polyhydrides
  • Gold
  • Actinides
  • CASPT2
Research group
Citation (ISO format)
GAGLIARDI, Laura. Prediction of new inorganic molecules with quantum chemical methods. In: Theoretical Chemistry accounts, 2006, vol. 116, n° 1-3, p. 307–315. doi: 10.1007/s00214-005-0031-y
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Article (Published version)
ISSN of the journal1432-2234

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