4.2 Article

Chemical reaction paths and calculus of variations

Journal

THEORETICAL CHEMISTRY ACCOUNTS
Volume 121, Issue 5-6, Pages 227-237

Publisher

SPRINGER
DOI: 10.1007/s00214-008-0468-x

Keywords

Potential energy surface; Variation of reaction pathways; Euler equations; Steepest descent; Newton trajectory

Ask authors/readers for more resources

The reaction path is an important concept of theoretical chemistry. We analyze different forms of reaction pathways in the light of the abstract theory of calculus of variations such as steepest descent from saddle point, the intrinsic reaction coordinate (IRC), Newton trajectory, variationally optimized reaction paths and others. The paper is both a mathematical review and a pointer to future research. Besides the theoretical definitions, we shortly discuss hints at the numerical effect of the definitions.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.2
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available