Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths

摘要: Special properties of the Riemannian metric for energy hypersurfaces, defined within framework Born-Oppenheimer approximation, are utilized in devising a partitioning scheme domains nuclear coordinates. The chemically important coordinate distinguished from lesser importance by their curvature properties. Conditions derived stability minimum reaction paths, and effects instability regions investigated. Instability along paths may allow small vibrational perturbations to alter outcome chemical reaction.