A Mechanical String Model of Adiabatic Chemical Reactions
Seiten
1998
Springer Berlin (Verlag)
978-3-540-64978-6 (ISBN)
Springer Berlin (Verlag)
978-3-540-64978-6 (ISBN)
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.
- 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 |
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 |
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