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

S. Evangelisti; L. Gagliardi

doi:10.1007/BF02453781

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

S. Evangelisti, L. Gagliardi

Chemistry (Twin Cities)

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Abstract

Complete Active-Space Self-Consistent-Field (CAS-SCF) calculations for cubic N₈ are presented. We studied the N₈ ↔ 4 N₂ reaction in D_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 previous ab initio estimates.

Original language	English (US)
Pages (from-to)	1395-1405
Number of pages	11
Journal	Nuovo Cimento della Societa Italiana di Fisica D - Condensed Matter, Atomic, Molecular and Chemical Physics, Biophysics
Volume	18
Issue number	12
DOIs	https://doi.org/10.1007/BF02453781
State	Published - Dec 1996

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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.",

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AB - 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.

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

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