Complete Active-Space Self-Consistent-Field (CAS-SCF) calculations for cubic N8 are presented. We studied the N8 ↔ 4 N2 reaction in D4h 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 previous ab initio estimates.
|Original language||English (US)|
|Number of pages||11|
|Journal||Nuovo Cimento della Societa Italiana di Fisica D - Condensed Matter, Atomic, Molecular and Chemical Physics, Biophysics|
|State||Published - Dec 1996|