Electron binding energies and the fundamental gap of a push-pull dye in a polar environment: p-nitroaniline in liquid water

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• 作者：Benedito J.C. Cabral ^{ben@cii.fc.ul.pt}
• 关键词：Born-Oppenheimer molecular dynamics ; Electron propagator theory ; Electron binding energies ; Fundamental gap ; Push-pull dyes ; p-nitroaniline
• 刊名：Chemical Physics Letters
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：667
• 期：Complete
• 页码：332-336
• 全文大小：868 K
• 卷排序：667

文摘

Coupling of electron propagator theory to Born-Oppenheimer molecular dynamics. Calculation of the electron binding energies of p-nitroaniline in water. Hydration leads to a red [blue]-shift of ionisation energies [electron affinity]. The fundamental gap of p-nitroaniline in water is ∼3.3 eV above the optical gap.