Abstract
The heights of energy barriers separating two (macro-)states are useful for estimating transition frequencies. In non-degenerate landscapes the decomposition of a landscape into basins surrounding local minima connected by saddle points is straightforward and yields a useful definition of macro-states. In this work we develop a rigorous concept of barrier trees for degenerate landscapes. We present a program that efficiently computes such barrier trees, and apply it to two well known examples of landscapes.
Originalsprache | Englisch |
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Seiten (von - bis) | 155-173 |
Seitenumfang | 19 |
Fachzeitschrift | Zeitschrift für Physikalische Chemie / International Journal of Research in Physical Chemistry and Chemical Physics |
Jahrgang | 216 |
Ausgabenummer | 2 |
Publikationsstatus | Veröffentlicht - 2002 |
ÖFOS 2012
- 1040 Chemie