The ionization potential of aqueous hydroxide computed using many-body perturbation theory.
The ionization potential of aqueous hydroxide computed using many-body perturbation theory.
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DOI：
10.1063/1.4887259
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发表时间：
2014-07
期刊：
影响因子：
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通讯作者：
Daniel Opalka;T. Pham;M. Sprik;G. Galli
中科院分区：
文献类型：
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作者：
Daniel Opalka;T. Pham;M. Sprik;G. Galli
电解质溶液的电离势提供了关于液体电子结构和溶质-溶剂相互作用的重要信息。我们分析了氢氧化物水溶液中溶质带和溶剂带的位置，以及溶剂环境对氢氧化物离子电离电位的影响。我们使用计算氢电极的概念来定义相对于真空的绝对能带位置。我们发现，在G0 W0近似中的多体摄动理论大大提高了溶质和溶剂的带边的相对和绝对位置，相对于密度泛函理论中使用半局部泛函得到的结果，产生的结果与最近的实验一致。
The ionization potentials of electrolyte solutions provide important information about the electronic structure of liquids and solute-solvent interactions. We analyzed the positions of solute and solvent bands of aqueous hydroxide and the influence of the solvent environment on the ionization potential of hydroxide ions. We used the concept of a computational hydrogen electrode to define absolute band positions with respect to vacuum. We found that many-body perturbation theory in the G0 W0 approximation substantially improves the relative and absolute positions of the band edges of solute and solvent with respect to those obtained within Density Functional Theory, using semi-local functionals, yielding results in satisfactory agreement with recent experiments.