A theoretical study of ten N8 isomers

Laura Gagliardi, Stefano Evangelisti, Björn O. Roos, Per O. Widmark

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Abstract

The HF/3s2p1d and MP2/3s2p1d structures, energies and vibrational frequencies were calculated for ten N8 isomers, corresponding to ten analogous CH structures. Comparative calculations using density functional theory (DFT), with a cc-pVTZ basis set, were also performed. All ten structures were found to be local minima on the energy hypersurface at the Hartree-Fock (HF) level, whereas at the second-order Möller-Plesset (MP2) level nine structures were stable. At the DFT level, eight local minima were found. The total energies were recomputed using 4s3p2d1f basis sets at the HF and MP2 levels of theory.

Original languageEnglish (US)
Pages (from-to)1-8
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume428
Issue number1-3
DOIs
StatePublished - Mar 23 1998

Bibliographical note

Funding Information:
This work was partially supported by the EEC within the “Human Capital Mobility Programme”, contract no. ERBCHRXCT96/0086.

Keywords

  • Ab initio calculations
  • High energy density material (HEDM)
  • Nitrogen clusters

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