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Thermal rate constants of the N2+O→NO+N reaction using ab initio 3Aʺ and 3Aʹ potential energy surfaces

✍ Scribed by Bose, Deepak; Candler, Graham V.

Book ID
121494492
Publisher
American Institute of Physics
Year
1996
Tongue
English
Weight
385 KB
Volume
104
Category
Article
ISSN
0021-9606

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Ab initio study of the lowest 3A′ and 3A
Ab initio study of the lowest 3A′ and 3A″ potential energy surfaces involved in the O(3P) + CS(X1Σ+) → CO(X 1Σ+) + S (3P) reaction
✍ J. Hijazo; M. González; R. Sayós; J.J. Novoa 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 873 KB

Using MCSF and CIPSI3 methods the shape of the potential energy surface (PES ) for the title reaction has been computed for the 'A' and 'A" states, locating the stationary points on each surface. The results from these two methods show that the wavefunction for all the stationary points has a strong