Real-time dynamics of electron migration in a model water cluster anion system

2 Real-time dynamics of electron migration in a model water cluster anion system 

Electron hydration is quite an interesting and important issne and many experimental and theoretical studies have already been devoted to the issue. [93, 123, 154, 166, 167, 199, 209, 341, 374, 382] It is a prototjqie of solution-phase chemistry in polar solvent. Also, the dynamics are expected to provide an important insight into charge-transfer chemistry. 

Static structural calculations for the water cluster anion have revealed the quantum mechanical origin of the binding force for the excess electron and various equilibrium structures. [87, 158, 195, 211, 339] It is now established that the excess electron is bound principally by the dipole field formed by the water molecules. In their elaborate studies on the potential landscape of anion water clusters, Choi and Jordan [87] explored a large number of local minima as well as the transition states on the potential 

With respect to the dynamical properties of the hydrated electron in cluster systems, the first principle dynamics using ab initio molecular dynamics and so on have been extensively applied. [135, 180, 371, 408, 446] They revealed information about the structure and relative stabilities of the isomer clusters. Nonadiabatic dynamics of a solvated electron in various photochemical processes has also been studied experimentally. [62, 123, 294, 329] Rossky and co-workers [327, 468] also studied the relaxation dynamics of excess electrons using quantum molecular dynamics simulation techniques. Here the nonadiabatic interactions were taken into account basically within the scheme of surface hopping technique. [444] 

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