Journal de thermodynamique et de catalyse
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Abstrait

Ab Initio Molecular Dynamics and Single-Reference Wave Function Theory for Catalytic Applications

Oliver Wilson

To examine properties of isolated points, potential energy surface (PES), Conventional quantum chemical calculations (WFT or DFT) are commonly used in combination with geometry optimization methods to locate local minima and saddle points (transition states) at the 0K PES and compute their energies and all related properties derived from the solution of the electronic structure problem. This information can be related to the intrinsic reactivity of a catalytic system. In practice, however, the reactivity and catalytic performance are defined not only by the PES but also by the conditions at which the reactions are carried out, environmental effects associated with the medium where the reactions take place, and other “secondary” effects which are manifested by the condition-dependent free energies