Stability of Hartree-Fock solutions and potential-energy surfaces in a reaction involving inversion of the filled and vacant MO of reagent and product

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