Interaction-site model description of the reorientational relaxation of molecular liquids: Incorporation of the interaxial coupling into the site–site generalized Langevin/mode-coupling theory

2002 ◽  
Vol 117 (5) ◽  
pp. 2216-2224 ◽  
Author(s):  
T. Yamaguchi ◽  
F. Hirata
Keyword(s):  
Mode Coupling ◽  
Model Description ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Molecular Liquids ◽  
Interaction Site ◽  
Site Model

Polar solvation dynamics: A combination of the reference interaction-site model and mode-coupling theories

2004 ◽  
Vol 76 (1) ◽  
pp. 71-77 ◽  
Author(s):  
K. Nishiyama ◽  
T. Yamaguchi ◽  
Fumio Hirata ◽  
T. Okada
Keyword(s):  
Mode Coupling ◽  
Average Energy ◽  
Solvent System ◽  
Solvation Dynamics ◽  
Coupling Theory ◽  
Mode Coupling Theory ◽  
Time Duration ◽  
Interaction Site ◽  
Site Model ◽  
Reference Interaction Site

We employ the reference interaction-site model (RISM) theory for solvation dynamics of simple ions in acetonitrile. For the description of time evolution of solvent relaxation, we apply the mode-coupling theory recently developed by Yamaguchi and coworkers [Mol. Phys.101, 1211 (2003)]. The combination of the RISM/mode-coupling theory is used for the calculation of the dynamic response function, SS(t), which measures the relaxation of average energy of the solute-solvent system. SS(t) decays with the Gaussian plus underdamped curves in the time duration of first 1 ps, followed by slow, long-tailed components down to tens of picoseconds. We show that the RISM/mode-coupling framework is applicable rather well for the detailed description of solvation dynamics at the molecular level.

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