The Reaction Path in Chemistry: Current Approaches and Perspectives: Understanding Chemical Reactivity, cartea 16
Editat de D. Heidrichen Limba Engleză Hardback – 31 aug 1995
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Specificații
ISBN-13: 9780792335894
ISBN-10: 0792335899
Pagini: 300
Ilustrații: X, 300 p.
Dimensiuni: 155 x 235 x 19 mm
Greutate: 0.61 kg
Ediția:1995
Editura: SPRINGER NETHERLANDS
Colecția Springer
Seria Understanding Chemical Reactivity
Locul publicării:Dordrecht, Netherlands
ISBN-10: 0792335899
Pagini: 300
Ilustrații: X, 300 p.
Dimensiuni: 155 x 235 x 19 mm
Greutate: 0.61 kg
Ediția:1995
Editura: SPRINGER NETHERLANDS
Colecția Springer
Seria Understanding Chemical Reactivity
Locul publicării:Dordrecht, Netherlands
Public țintă
ResearchCuprins
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.
Recenzii
` ... will be of use to any chemist with a desire to know about how chemical reactions are described in detail. It is especially useful for the computationally minded researcher who wants to go beyond the standard description of chemical reactions in terms of structures of reactant(s), transition state, and product(s).'
Journal of the American Chemical Society, 119:6 (1997)
Journal of the American Chemical Society, 119:6 (1997)