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
作者： J. Hijazo , M. González , R. Sayós , J.J. Novoa
DOI: 10.1016/0009-2614(94)00314-9
关键词: Photoemission spectroscopy 、 Surface (mathematics) 、 Stationary point 、 Wave function 、 Computational chemistry 、 Ab initio 、 Potential energy 、 Chemistry 、 Molecular physics 、 Potential energy surface 、 Carbon monosulfide
摘要: Abstract Using MCSF and CIPSI-3 methods the shape of potential energy surface (PES) for title reaction has been computed 3 A′ A″ states, locating stationary points on each surface. The results from these two show that wavefunction all a strong single-reference character PES can be well described using MP4 method. Our also when dynamical correlation is properly taken into account, always lies below PES. On we have found three points: reactants transition state, OCS minimum products state. other hand, only one point PES, geometry angular. Finally, barrier height exoergicity here agree with experimental results.
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