UNIGE document Scientific Article
previous document  unige:2969  next document
add to browser collection
Title

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

Authors
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
Identifiers
Full text
This document has no fulltext available yet, but you can contact its author by using the form below.
Structures
Research group Groupe Gagliardi
Citation
(ISO format)
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

207 hits

0 download

Update

Deposited on : 2009-09-21

Export document
Format :
Citation style :