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Analysis of the Valley-Ridge inflection points through the partitioning technique of the Hessian eigenvalue equation

Research paper by Josep Maria Bofill, Wolfgang Quapp

Indexed on: 10 Jan '13Published on: 10 Jan '13Published in: Journal of mathematical chemistry



Abstract

The Valley-Ridge inflection (VRI) points are related to the branching of a reaction valley or reaction channel. These points are a special class of points of the potential energy surface (PES). They are also special points of the Valley-Ridge borderline of the PES. The nature of the VRI points and their differences with respect to the other points of the Valley-Ridge borderline is analyzed using the Löwdin’s partitioning technique applied to the eigenvalue equation of the Hessian matrix. Eigenvalues and eigenvectors of the Hessian are better imaginable than the former used adjoint matrix.