Hydrated electron: computer simulation of a quantum particle in a classical fluid
The equilibrium properties of the hydrated electron are investigated using the Feynman Path Integral formulation of Quantum Statistical Mechanics combined with Molecular Dynamics computer simulations. In the framework of the model of liquid water used in these computations (SPC model), it is found that the electron gets localized in a cavity of 2.2 A surrounded by a diffuse shell of water molecules oriented in the average with the OH bonds toward the center of the cavity. Most of the features of the optical spectrum become clear through the study of the effect of the fluctuations of the liquid environment on the shape of the potential well trapping the electron. In particular, it is shown that the width of the spectrum is caused by inhomogeneous broadening. Moreover, the analysis of the characteristic decay times of the potential autocorrelation functions provides a possible explanation for the mechanism of diffusion of they hydrated electron. Finally, the computation of the magnetic susceptibility of the localized electron gives another way to estimate the radius of the electronic distribution inside of the trap.
- Research Organization:
- Wisconsin Univ., Madison (USA)
- OSTI ID:
- 7056534
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
657002* -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
CORRELATION FUNCTIONS
ELECTRONS
ELEMENTARY PARTICLES
FERMIONS
FEYNMAN PATH INTEGRAL
FUNCTIONS
HYDRATION
INTEGRALS
LEPTONS
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
POTENTIALS
QUANTUM MECHANICS
SOLVATED ELECTRONS
SOLVATION
TRAPPED ELECTRONS