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The Reaction Path in Chemistry: Current Approaches and Perspectives - Heidrich, D.
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The Reaction Path in Chemistry: Current Approaches and Perspectives - livre d'occasion

1995, ISBN: 9780792335894

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The Reaction Path in Chemistry: Current Approaches and Perspectives - Heidrich, D. (Herausgeber)
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The Reaction Path in Chemistry: Current Approaches and Perspectives - edition reliée, livre de poche

1995, ISBN: 0792335899

1995 Gebundene Ausgabe Physikalische Chemie, chemicalreaction; Kinetics; physicalchemistry; Spectroscopy; structure, mit Schutzumschlag 11, [PU:Springer Netherlands; Springer Netherland]

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The Reaction Path in Chemistry: Current Approaches and Perspectives (Understanding Chemical Reactivity, 16) - Heidrich, D.
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Heidrich, D.:
The Reaction Path in Chemistry: Current Approaches and Perspectives (Understanding Chemical Reactivity, 16) - edition reliée, livre de poche

1995

ISBN: 0792335899

[EAN: 9780792335894], New book, [PU: Springer], Clean and crisp and new!, Books

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Editor-D. Heidrich:
The Reaction Path in Chemistry: Current Approaches and Perspectives (Understanding Chemical Reactivity) - edition reliée, livre de poche

1995, ISBN: 9780792335894

Springer, 1995-08-31. Hardcover. Good., Springer, 1995-08-31, 2.5

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The Reaction Path in Chemistry: Current Approaches and Perspectives (Understanding Chemical Reactivity, 16) - edition reliée, livre de poche

1995, ISBN: 0792335899

[EAN: 9780792335894], Used, as new, [PU: Springer], Like New, Books

NOT NEW BOOK. Frais d'envoi EUR 25.65 dsmbooks, liverpool, United Kingdom [61944145] [Rating: 4 (of 5)]

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The Reaction Path in Chemistry: Current Approaches and Perspectives by D. Heidrich Hardcover | Indigo Chapters

The reaction pathway (RP) technique is a powerful tool in theoretical chemistry and chemical reaction theory. The present book discusses the background of the concept, both mathematical and physical, and outlines new developments. Different approaches to the RP are described, with particular emphasis on gradient extremals and the treatment of zero eigenvalues of rotation in the Cartesian Hessian matrix along the RP. There is an excellent review of geometric optimization methods, together with an outline of density functional theory. Some contributions reveal the progress made in interface dynamics calculations based on RP potentials and tunnelling with electronic structure theory (`direct dynamics'). Includes the very latest results in excited-state RP calculations (H transfer) and a theoretical view of the RPs of photodissociation processes using time-resolved femtosecond spectroscopy. The passage from the RP to the reaction mechanism is described by means of fundamental groups and symmetry rules. Audience: Researchers in theoretical chemistry, molecular modeling, physical chemistry, kinetics, and the biosciences.

Informations détaillées sur le livre - The Reaction Path in Chemistry: Current Approaches and Perspectives by D. Heidrich Hardcover | Indigo Chapters


EAN (ISBN-13): 9780792335894
ISBN (ISBN-10): 0792335899
Version reliée
Date de parution: 1995
Editeur: D. Heidrich
312 Pages
Poids: 0,631 kg
Langue: eng/Englisch

Livre dans la base de données depuis 2007-11-28T18:37:07+01:00 (Zurich)
Page de détail modifiée en dernier sur 2023-11-29T19:46:16+01:00 (Zurich)
ISBN/EAN: 9780792335894

ISBN - Autres types d'écriture:
0-7923-3589-9, 978-0-7923-3589-4
Autres types d'écriture et termes associés:
Auteur du livre: heidrich
Titre du livre: chemical reaction, path, chemistry and chemical reactivity, heidrich


Données de l'éditeur

Auteur: D. Heidrich
Titre: Understanding Chemical Reactivity; The Reaction Path in Chemistry: Current Approaches and Perspectives
Editeur: Springer; Springer Netherland
300 Pages
Date de parution: 1995-08-31
Dordrecht; NL
Langue: Anglais
160,49 € (DE)
164,99 € (AT)
177,00 CHF (CH)
Available
X, 300 p.

BB; Hardcover, Softcover / Chemie/Physikalische Chemie; Physikalische Chemie; Verstehen; chemical reaction; kinetics; physical chemistry; spectroscopy; structure; Physical Chemistry; Computational Chemistry; Chemoinformatik; BC; EA

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.

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