International Journal of Quantum Chemistry

The differentiable manifold model of quantum-chemical reaction networks

Paul G. Mezey

Published Jul 9, 2009• 3 citations

Abstract

The methods of general and differential topology (topology ≈︁ “rubber geometry”) are particularly suitable for the quantum-mechanical description of nonrigid molecular systems. The concept of nuclear configuration space 3NR is replaced by a metric space M and subsequently by a topological space (M, TC) where points of nuclear geometries, as fundamental entities, are replaced by open sets. These open sets provide a quantum-mechanical description of molecular structures, reaction mechanisms, and reaction networks. Exploiting the special properties of the metric of M, the topological space (M, TC) can be provided with a differentiable manifold structure. This differentiable manifold is proposed as a common basis for both local and global analysis of reacting molecular systems.

DOI: 10.1002/qua.560240815

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