Abstract
We present a theoretical treatment that accounts for the internal-energy dependence of the rate of geometrical isomerization of Ar7-like clusters in the so-called liquid-like phase (high-energy region). Since many trajectories representing this reaction pass through a broad range of basin boundaries other than the transition state and since there are many channels involved, the reaction rate is not determined by a few local characteristics of the potential surfaces such as the transition state or the reaction coordinates. We therefore propose a reaction rate model which is based on the isotropic inflation of the density of states at the global basin boundaries.
| Original language | English |
|---|---|
| Pages (from-to) | 633-638 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 313 |
| Issue number | 3-4 |
| Publication status | Published - 1999 Nov 12 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
Timescale of isomerization reactions and isotropic inflation model of basin boundaries in cluster dynamics. / Yanao, Tomohiro; Takatsuka, Kazuo.
In: Chemical Physics Letters, Vol. 313, No. 3-4, 12.11.1999, p. 633-638.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Timescale of isomerization reactions and isotropic inflation model of basin boundaries in cluster dynamics
AU - Yanao, Tomohiro
AU - Takatsuka, Kazuo
PY - 1999/11/12
Y1 - 1999/11/12
N2 - We present a theoretical treatment that accounts for the internal-energy dependence of the rate of geometrical isomerization of Ar7-like clusters in the so-called liquid-like phase (high-energy region). Since many trajectories representing this reaction pass through a broad range of basin boundaries other than the transition state and since there are many channels involved, the reaction rate is not determined by a few local characteristics of the potential surfaces such as the transition state or the reaction coordinates. We therefore propose a reaction rate model which is based on the isotropic inflation of the density of states at the global basin boundaries.
AB - We present a theoretical treatment that accounts for the internal-energy dependence of the rate of geometrical isomerization of Ar7-like clusters in the so-called liquid-like phase (high-energy region). Since many trajectories representing this reaction pass through a broad range of basin boundaries other than the transition state and since there are many channels involved, the reaction rate is not determined by a few local characteristics of the potential surfaces such as the transition state or the reaction coordinates. We therefore propose a reaction rate model which is based on the isotropic inflation of the density of states at the global basin boundaries.
UR - http://www.scopus.com/inward/record.url?scp=0000981210&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000981210&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0000981210
VL - 313
SP - 633
EP - 638
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3-4
ER -