TY - JOUR
T1 - Timescale of isomerization reactions and isotropic inflation model of basin boundaries in cluster dynamics
AU - Yanao, Tomohiro
AU - Takatsuka, Kazuo
N1 - Funding Information:
This work was supported in part by a Grant-in-Aid from the Ministry of Education, Science, and Culture of Japan.
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.
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U2 - 10.1016/S0009-2614(99)01131-8
DO - 10.1016/S0009-2614(99)01131-8
M3 - Article
AN - SCOPUS:0000981210
SN - 0009-2614
VL - 313
SP - 633
EP - 638
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -