Dietmar Heidrich, Wolfgang Kliesch, Wolfgang Quapp

Properties of Chemically Interesting Potential Energy Surfaces (eBook, PDF)

• Format: PDF

Produktbeschreibung

This book summarizes modern chemical reaction theories in the light of the reaction path concept on potential enery hypersurfaces. It is up-to-date and presents a simple mathematical analysis of stationary and critical points of PES. The book addresses students and researchers in Theoretical Chemistry, Chemical Kinetics and related fields in physics and mathematics.

---

Dieser Download kann aus rechtlichen Gründen nur mit Rechnungsadresse in A, B, BG, CY, CZ, D, DK, EW, E, FIN, F, GR, HR, H, IRL, I, LT, L, LR, M, NL, PL, P, R, S, SLO, SK ausgeliefert werden.

Produktdetails

• Verlag: Springer Berlin Heidelberg
• Seitenzahl: 183
• Erscheinungstermin: 6. Dezember 2012
• Englisch
• ISBN-13: 9783642934995
• Artikelnr.: 52971150

Inhaltsangabe

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.