Solvation dynamics of the hydrated electron: A nonadiabatic quantum simulation

Journal Article · Mon Jun 17 00:00:00 EDT 1991 · Physical Review Letters; (USA)

DOI:https://doi.org/10.1103/PhysRevLett.66.3172· OSTI ID:5552852

Webster, F J; Schnitker, J; Friedrichs, M S; Friesner, R A; Rossky, P J ^[1]

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1. Department of Chemistry, The University of Texas at Austin, Austin, Texas 78712 (US)

A new algorithm for the quantum dynamical simulation of a mixed classical-quantum system that rigorously includes nonadiabatic quantum transitions is applied to the problem of the solvation dynamics of an initially energetic excess electron in liquid water. Computed results reveal a major channel associated with the appearance of a relatively long-lived solvated excited state postulated earlier; this state is identified as a distorted form of the equilibrium first excited state. The transient spectra evaluated directly from the simulation compare well with experimental data.

• DOE Contract Number: FG02-90ER14162
• OSTI ID: 5552852
• Journal Information: Physical Review Letters; (USA), Vol. 66:24; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
WATER
SOLVATED ELECTRONS
ABSORPTION SPECTRA
ALGORITHMS
RELAXATION
SIMULATION
TRANSIENTS
ELECTRONS
ELEMENTARY PARTICLES
FERMIONS
HYDROGEN COMPOUNDS
LEPTONS
MATHEMATICAL LOGIC
OXYGEN COMPOUNDS
SPECTRA
400201* - Chemical & Physicochemical Properties