Reaction pathways and projection operators: Application to string methods

The reaction path is an important concept of theoretical chemistry. We discuss the definition with the help of diverse projection operators for the intrinsic reaction coordinate (IRC), for the following of the reduced gradient (RGF) or Newton trajectory (NT), and for the Gradient Extremal (GE). We d...

Full description

Saved in:
Bibliographic Details
Published in:Journal of computational chemistry 2004-07, Vol.25 (10), p.1277-1285
Main Author: Quapp, Wolfgang
Format: Article
Language:English
Subjects:
chain methods
Chemical reactions
gradient extremal
IRC
Newton trajectory
potential energy surface
projected gradient
reaction path
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The reaction path is an important concept of theoretical chemistry. We discuss the definition with the help of diverse projection operators for the intrinsic reaction coordinate (IRC), for the following of the reduced gradient (RGF) or Newton trajectory (NT), and for the Gradient Extremal (GE). We describe different numerical schemes for the definitions in the context of string methods. It comes out that Newton trajectories are the best ansatz for a string method. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1277–1285, 2004
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.20053