Hydrated electron: quantum simulation of structure, spectroscopy, and dynamics
The rapidly advancing ability to study quantum mechanical behavior in condensed phase systems via molecular-level simulation is discussed and illustrated in the context of the hydrated electron system. The recently developed models and techniques are outlined, and applications to equilibrium structure, steady-state optical spectroscopy, and aspects of electronic relaxation dynamics are described. The a priori simulation approach reveals not only an average structure consistent with earlier inferences from experiment but also significant fluctuations which are demonstrated to play a critical role in determining the energetic distribution of electronic states and the characteristic, featureless absorption spectrum. Studies of the transient electronic relaxation of initially created excess electrons in water via electronically adiabatic dynamics are presented which permit direct contact with ultrafast time-resolved, optical spectra. The results indicate that the dynamics of electron solvation per se does not dominate the experimentally observed rate of appearance of the equilibrium hydrated species.
- Research Organization:
- Univ. of Texas, Austin (USA)
- OSTI ID:
- 6219538
- Journal Information:
- J. Phys. Chem.; (United States), Vol. 92:15
- Country of Publication:
- United States
- Language:
- English
Similar Records
Spin-selective photocatalysis and quantum transport using ab initio density-matrix dynamics
Moving solvated electrons with light: Nonadiabatic mixed quantum/classical molecular dynamics simulations of the relocalization of photoexcited solvated electrons in tetrahydrofuran (THF)
Related Subjects
ELECTRONS
QUANTUM MECHANICS
COMPUTERIZED SIMULATION
DYNAMICS
HYDRATION
RELAXATION
SPECTROSCOPY
STRUCTURAL CHEMICAL ANALYSIS
VISIBLE SPECTRA
ELEMENTARY PARTICLES
FERMIONS
LEPTONS
MECHANICS
SIMULATION
SOLVATION
SPECTRA
400600* - Radiation Chemistry