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Mechanical String Model of Adiabatic Chemical Reactions : Lecture Notes in Chemistry, - Wolfgang Kliesch

Mechanical String Model of Adiabatic Chemical Reactions

Lecture Notes in Chemistry,

Paperback

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This is an exploration of a mechanical string model of adiabatic chemical reactions. Its main focus includes: a comprehensive mathematical description of molecular systems; a new reaction path concept; and an algorithm for following the reaction path. The reaction path's tangent is determined by an excitation vector and the saddle points surrounding a minimizer can be localized without further information. A procedure appropriate for tracing these reaction paths is presented.

Table of Notations
Introductionp. 1
Molecular Systemsp. 7
Translation and Rotation of Nuclear Ensemblesp. 10
Configuration Spacep. 15
Energy Functionp. 21
A Modified Energy Functionp. 35
Reaction Path Conceptp. 39
A Mechanical String Model of Chemical Reactionsp. 45
Molecular Dynamicsp. 45
A Model of Chemical Reactionsp. 50
Equilibrial Reaction Pathsp. 64
Equilibrial Path Tracingp. 79
A Predictor - Corrector Methodp. 79
Update Methodsp. 82
Steplength Determinationp. 94
A Path Tracing Procedurep. 95
Applicationsp. 99
Hydrocyanic Acid PESp. 100
Formaldehyde PESp. 104
Formic Acid PESp. 113
Bibliographyp. 123
Indexp. 127
Table of Contents provided by Blackwell. All Rights Reserved.

ISBN: 9783540649786
ISBN-10: 3540649786
Series: Lecture Notes in Chemistry,
Audience: General
Format: Paperback
Language: English
Number Of Pages: 128
Publisher: Springer-Verlag Berlin and Heidelberg Gmbh & Co. Kg
Country of Publication: DE
Dimensions (cm): 21.59 x 13.97  x 0.76
Weight (kg): 0.17