A mechanical string model of adiabatic chemical reactions
著者
書誌事項
A mechanical string model of adiabatic chemical reactions
（Lecture notes in chemistry, 69）
Springer, 1998
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
The main subjects are:
- a comprehensive mathematical description of molecular systems,
- a new reaction path concept,
- 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 to trace these reaction paths is presented.
目次
- Introduction.- Molecular Systems: Translation and Rotation of Nuclear Ensembles
- Configuration Space
- Engery Function
- A Modified Energy Function.- Reaction Path Concept.- A Mechanical String Model of Chemical Reactions: Molecular Dynamics
- A Model of Chemical Reactions
- Equilibrial Reaction Paths
- Summary.- Equilibrial Path Tracing: A Predictor-Corrector Method
- Update Methods
- Steplength Determination
- A Path Tracing Procedure.- Applications: Hydrocyanic Acid PES
- Formaldehyde PES
- Formic Acid PES.
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