Scientific article
English

A Complete Active-Space Self-Consistent-Field Study on Cubic N8

Publication date1996
Abstract

Summary Complete Active-Space Self-Consistent-Field (CAS-SCF) calculations for cubic N8 are presented. We studied the N8↔4N2 reaction inD 4h symmetry and found its energy release and activation barrier with three different atomic basis sets. The energy release for this reaction is predicted to be around 526 kcal/mol, while the energy barrier to dissociation is estimated about 159 kcal/mol. These results are in substantial agreement with previousab initio estimates.

Keywords
  • Electron correlation calculations for atoms and molecules
Research groups
Citation (ISO format)
EVANGELISTI, Stefano, GAGLIARDI, Laura. A Complete Active-Space Self-Consistent-Field Study on Cubic N8. In: Nuovo cimento della Società italiana di fisica. D Condensed matter, atomic, molecular and chemical physics, biophysics, 1996, vol. 18, n° 12, p. 1395–1405. doi: 10.1007/BF02453781
Identifiers
Journal ISSN0392-6737
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