A Mechanical String Model of Adiabatic Chemical Reactions

Wolfgang Kliesch (Autor)

Buch | Softcover

VII, 128 Seiten

1998
Springer Berlin (Verlag)
978-3-540-64978-6 (ISBN)

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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.

1 Introduction.- 2 Molecular Systems.- 3 Reaction Path Concept.- 4 A Mechanical String Model of Chemical Reactions.- 5 Equilibrial Path Tracing.- 6 Applications.

Erscheint lt. Verlag	20.10.1998
Reihe/Serie	Lecture Notes in Chemistry
Zusatzinfo	VII, 128 p.
Verlagsort	Berlin
Sprache	englisch
Gewicht	220 g
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
Themenwelt	Naturwissenschaften ► Physik / Astronomie ► Quantenphysik
Schlagworte	HC/Chemie/Theoretische Chemie • Molekularstruktur • potential energy surface • reaction path • Reaktionen (chem., physikal.) • Theoretical Chemistry
ISBN-10	3-540-64978-6 / 3540649786
ISBN-13	978-3-540-64978-6 / 9783540649786
Zustand	Neuware