W.Quapp

Newton Trajectories in the Curvilinear Metric of Internal Coordinates

J. Math. Chem.  Vol 36, No 4 (2004) 365-379

 Abstract

The reaction path is an important concept of theoretical chemistry. 
We discuss the definition whith the help of the following of the reduced 
gradient (RGF) [see W.Quapp et al., Theoret.Chem.Acc.  100, 285 (1998)], 
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.