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Accurate ab initio potential energy surfaces for the 3Aʹʹ and 3Aʹ electronic states of the O(3P)+HBr system

✍ Scribed by de Oliveira-Filho, Antonio G. S.; Ornellas, Fernando R.; Peterson, Kirk A.


Book ID
121700992
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
601 KB
Volume
136
Category
Article
ISSN
0021-9606

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Ab initio study of the lowest 3A′ and 3A
✍ 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