The Reaction Path in Chemistry: Current Approaches and Perspectives
Springer (Verlag)
978-90-481-4586-7 (ISBN)
An Introduction to the Nomenclature and Usage of the Reaction Path Concept.- From Reaction Path to Reaction Mechanism: Fundamental Groups and Symmetry Rules.- Loose Definitions of Reaction Paths.- Role and Treatment of Zero Eigenvalues of Rotation in the Cartesian Force Constant Matrix along Reaction Path.- The Invariance of the Reaction Path Description in any Coordinate System.- Second-Order Methods for the Optimization of Molecular Potential Energy Surfaces.- Gradient Extremals and their Relation to the Minimum Energy Path.- Density Functional Theory — Calculations of Potential Energy Surfaces and Reaction Paths.- Using the Reaction Path Concept to Obtain Rate Constants from ab initio Calculations.- Direct Dynamics Method for the Calculation of Reaction Rates.- Ab initio Studies of Reaction Paths in Excited-State Hydrogen Transfer Processes.- Viewing the Reaction Path with the Help of Time-Resolved Femtosecond Spectroscopy.
Erscheint lt. Verlag | 9.12.2010 |
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Reihe/Serie | Understanding Chemical Reactivity ; 16 |
Zusatzinfo | X, 300 p. |
Verlagsort | Dordrecht |
Sprache | englisch |
Maße | 155 x 235 mm |
Themenwelt | Mathematik / Informatik ► Informatik |
Naturwissenschaften ► Chemie ► Physikalische Chemie | |
ISBN-10 | 90-481-4586-4 / 9048145864 |
ISBN-13 | 978-90-481-4586-7 / 9789048145867 |
Zustand | Neuware |
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