Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 3, Issue 19, Pages 2898-2904Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz301042f
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Funding
- U.S. National Science Foundation [CHE-CAREER 0844999, PHY-CDI 0835546]
- Department of Energy [DE-SC0006863]
- Alfred P. Sloan Foundation
- Gaussian Inc.
- University of Washington Student Technology Fund
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [844999] Funding Source: National Science Foundation
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A first-principles solvated electronic dynamics method with a solvent relaxation mechanism is introduced in this work. Both solvent and solute are described and propagated in time by coupling the solvent implicit reaction field to the time-dependent electronic density of the solute molecule. Meanwhile, the solvent is allowed to relax from being optically active to a bath-like bulk medium, modeled by a time-dependent dielectric relaxation function. This real-time, time-dependent approach is shown to demonstrate aptly the drastic effect of solvent on the dynamics of the charge-transfer process, yielding results consistent with experimental observations.
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