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Search of manifolds of nonsymmetric Valley-Ridge inflection points on the potential energy surface of HCN

Research paper by Benjamin Schmidt, Wolfgang Quapp

Indexed on: 05 Dec '12Published on: 05 Dec '12Published in: Theoretical Chemistry Accounts



Abstract

The potential energy surface (PES) of a chemical reaction contains Valley-Ridge inflection points (VRI) if—an often occurring phenomenon—the reaction path branches. In this paper, we introduce a new direct search method to detect these VRI points. It is based on an inductive execution of Gauss–Newton steps. For the first time, we were able to find not only singular nonsymmetric VRI points, but also whole VRI manifolds on the PES of HCN.