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Chemical reaction paths and calculus of variations
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Regular Article
Chemical reaction paths and calculus of variations
Wolfgang Quapp1 
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Mathematical Institute, University of Leipzig, Johannis-Gasse 26, PF 10 09 20, 04009 Leipzig, Germany |
Received: 5 June 2008 Accepted: 8 July 2008 Published online: 29 July 2008
Abstract 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.
Keywords Potential energy surface - Variation of reaction pathways - Euler equations - Steepest descent - Newton trajectory
 References secured to subscribers.
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