Cluster models for solvation studied by core ionization

通过核心电离研究溶剂化的簇模型

• 批准号: 5448258
• 负责人: Professor Dr. Lorenz S. Cederbaum
• 金额: --
• 依托单位: Forschungsgruppe Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2005
• 资助国家: 德国
• 起止时间: 2004-12-31 至 2013-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5448258?language=en
• 关键词: Cluster; models; solvation; studied; core

The formation of ion-pair states and hydrolysis are fundamental processes in solutions. These two processes are in the focus of our renewal project. In order to gain deep insight into microscopic details of these phenomena, we are going to explore selected neutral microsolvated clusters. Core level ionization will be studied because, according to our previous works, it is an exceptionally sensitive tool to probe electronic and geometric structures of the systems under study. In the first part of the project core ionization spectra of selected clusters composed of an alkaline-earth metal atom and polar molecules will be calculated. We search for spectroscopic evidence for electron transfer from the metal atoms to the solvents and for the solvation of electrons as the number of solvent molecules grows. The impact of the choice of the metal atoms and solvent molecules as well as of the number and arrangement of the solvent molecules on the characteristics of the resulting ion-pair states will be the subject of a thorough analysis. The second part will be dedicated to explorations and elucidations of changes appearing in core level spectra of formaldehyde due to its hydrolysis into methanediol in water. To this end we are going to compare core ionization spectra of formaldehyde calculated along the conversion reaction to methanediol in clusters with a few water molecules.

离子对态的形成和水解是溶液中的基本过程。这两个过程是我们更新项目的重点。为了深入了解这些现象的微观细节，我们将探索选定的中性微溶剂化簇。核心水平的电离将进行研究，因为根据我们以前的工作，它是一个非常敏感的工具，探测电子和几何结构的系统研究。在项目的第一部分中，将计算由碱土金属原子和极性分子组成的选定团簇的核心电离光谱。我们寻找电子从金属原子转移到溶剂和溶剂化的电子作为溶剂分子的数量的增长的光谱证据。金属原子和溶剂分子的选择以及溶剂分子的数量和排列对所得离子对状态的特性的影响将是彻底分析的主题。第二部分将致力于探索和阐明甲醛在水中水解成甲烷的核心水平光谱中出现的变化。为此，我们将比较核心电离光谱的甲醛计算沿着的转化反应，以甲烷在集群与一些水分子。

项目成果

Communication: electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters.

通讯：通过小型氪/氙簇中的自旋轨道相互作用实现电子转移介导的衰变

• DOI: 10.1063/1.4873134
• 发表时间: 2014
• 期刊: The Journal of chemical physics
• 作者: Zobel J.P;Kryzhevoi N.V;Pernpointner M.
• 通讯作者: Pernpointner M.

Tracing electron solvation in Li−(NH3)n clusters with K-shell photodetachment spectroscopy

用 K 壳层光脱离光谱追踪 Liâ(NH3)n 团簇中的电子溶剂化

• DOI: 10.1016/j.cplett.2015.03.022
• 发表时间: 2015
• 期刊: Chemical Physics Letters
• 影响因子: 2.8
• 作者: Kryzhevoi N.V;Tarantelli F;Cederbaum L.S.
• 通讯作者: Cederbaum L.S.

Polarization and site dependence of interatomic relaxation effects in double core hole states

双核空穴态原子间弛豫效应的偏振和位点依赖性

• DOI: 10.1088/0953-4075/46/16/164012
• 发表时间: 2013
• 期刊: Journal of Physics B: Atomic, Molecular and Optical Physics
• 作者: Tashiro M;Kryzhevoi N.V;Cederbaum L.S. Ehara M.
• 通讯作者: Cederbaum L.S. Ehara M.