Detailansicht
A Mechanical String Model of Adiabatic Chemical Reactions
Lecture Notes in Chemistry 69
ISBN/EAN: 9783540649786
Umbreit-Nr.: 5451367
Sprache:
Englisch
Umfang: vii, 128 S.
Format in cm:
Einband:
kartoniertes Buch
Erschienen am 20.10.1998
Auflage: 1/1998
- Zusatztext
- 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.
- Kurztext
- The main subjects are: - a comprehensive mathematical description of molecular system, - 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.
- Autorenportrait
- InhaltsangabeIntroduction.- 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.