Contemporary chemical reaction theory is the characterization of Potential Energy Hypersurfaces (PES). It provides tools for studying chemical reactions by calculating reaction paths and related curves. The book addresses students and researchers in Theoretical Chemistry, Chemical Kinetics and related fields.

1 Guidelines in the Development of the Theory of Chemical Reactivity using the Potential Energy Surface (PES) Concept.- 1.1 The Potential Energy Surface (PES) Concept.- 1.2 The Dimensionality Problem.- 1.3 On the Definition of a Reaction Path (RP).- 1.4 The Hierarchy and Competition of Reaction Theories.- 1.5 What about the Calculation of Absolute Reaction Rates?.- 1.6 Potential Energy Calculation and Gradient Revolution.- 1.7 The “State of the Art” in Everyday Study of Chemical Reactivity.- References.- 2 Analysis of Multidimensional Potential Energy Surfaces — Stationary and Critical Points.- 2.1 Basic Definitions and Notations.- 2.2 Geometrical Properties of PES.- 2.3 Stationary Points.- 2.4 Location of Stationary Points.- 2.5 Testing of Numerical Procedures.- 2.6 Zero Eigenvalues of the Hessian.- References.- 3 Analysis of Multidimensional Potential Energy Surfaces — Paths —.- 3.1 the Simple Valley Floor Line.- 3.2 Mathematics of Valley Floors.- 3.3 Steepest Descent Paths.- 3.4 The Independence of Steepest Descent Paths from Parameterization and Coordinate System.- References.- 4 Quantum Chemical Pes Calculations: The Proton Transfer Reactions.- 4.1 The Problem in Visualization of PES Properties.- References.- 4.2 PES Properties Along the Bimolecular Single Proton Transfer.- References.

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