Theoretical Vibrational Spectroscopy of Aqueous Solutions

水溶液的理论振动光谱

• 批准号: 193464650
• 负责人: Professor Dr. Dominik Marx
• 金额: --
• 依托单位: Lehrstuhl für Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2011
• 资助国家: 德国
• 起止时间: 2010-12-31 至 2023-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/193464650?language=en
• 关键词: Theoretical; Vibrational; Spectroscopy; Aqueous; Solutions

Vibrational spectroscopy is a powerful approach employed since long to investigate the structure and dynamics of aqueous systems. Since decades, high-frequency intra-molecular modes have been used as specific reporter modes in the mid-infrared frequency range, whereas not long ago it has been found that a wealth of complementary information can be gained by probing low-frequency inter-molecular motion in the far-infrared regime. The latter modes couple most directly into the hydrogen-bond network dynamics and are thus reporters for the intricate network dynamics in aqueous environments. Using, extending, and generalizing the techniques that have been developed and applied in the first funding period to quantitatively compute and fully assign far-infrared spectra of generic homogeneous bulk water systems, it is now proposed to tackle in a second step important such inhomogeneous interfacial systems as well as finite clusters in the gas phase.

振动光谱学是一种强有力的方法，长期以来一直用于研究水溶液体系的结构和动力学。几十年来，高频分子内模式已被用作中红外频率范围内的特定报告模式，而不久前人们发现，通过探测远红外区的低频分子间运动可以获得丰富的互补信息。后一种模式最直接地耦合到氢键网络动力学中，因此是水环境中复杂网络动力学的报告者。使用，扩展和推广已经开发和应用的技术，在第一个资助期定量计算和充分分配远红外光谱的通用均匀散装水系统，现在建议在第二步中解决重要的非均匀界面系统以及有限的集群在气相中。