A complete active-space self-consistent-field study on cubic N8

S. Evangelisti, L. Gagliardi

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

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 languageEnglish (US)
Pages (from-to)1395-1405
Number of pages11
JournalNuovo Cimento della Societa Italiana di Fisica D - Condensed Matter, Atomic, Molecular and Chemical Physics, Biophysics
Volume18
Issue number12
DOIs
StatePublished - Dec 1996

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