Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model

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• 作者：Wenkel Liang ; Craig T. Chapman ; Feizhi Ding ; Xiaosong Li
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：March 1, 2012
• 年：2012
• 卷：116
• 期：8
• 页码：1884-1890
• 全文大小：373K
• 年卷期：v.116,no.8(March 1, 2012)
• ISSN：1520-5215

文摘

A first-principles solvated electronic dynamics method is introduced. Solvent electronic degrees of freedom are coupled to the time-dependent electronic density of a solute molecule by means of the implicit reaction field method, and the entire electronic system is propagated in time. This real-time time-dependent approach, incorporating the polarizable continuum solvation model, is shown to be very effective in describing the dynamical solvation effect in the charge transfer process and yields a consistent absorption spectrum in comparison to the conventional linear response results in solution.