Newton trajectories in the curvilinear metric of internal coordinates

The reaction path is an important concept of theoretical chemistry. We discuss the definition with the help of the following of the reduced gradient (RGF) [see Quapp et al., Theoret. Chem. Acc. 100 (1998) 285], also named the Newton trajectory. All the important features of the potential energy surface are definable independently of the coordinate system. We demonstrate it for the Newton trajectory. We design a numerical scheme for the RGF method including the intrinsic curvilinear metric of internal coordinates. For the path following we extend the previous method to the use of a generalized singular value decomposition (SVD). An example of the HCN isomerization pathway is discussed.