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

Evangelisti, Stefano
Published in Il nuovo cimento. D. 1996, vol. 18, no. 12, p. 1395-1405
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
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Research group Groupe Gagliardi
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EVANGELISTI, Stefano, GAGLIARDI, Laura. A Complete Active-Space Self-Consistent-Field Study on Cubic N8. In: Il nuovo cimento. D, 1996, vol. 18, n° 12, p. 1395-1405. https://archive-ouverte.unige.ch/unige:2969

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Deposited on : 2009-09-21

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