Photodissociation, Recombination, and Vibrational Relaxationin Molecular Cluster Ions

分子簇离子中的光解离、重组和振动弛豫

• 批准号: 9217693
• 负责人: Robert Parson
• 金额: $ 19.9万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1993
• 资助国家: 美国
• 起止时间: 1993-02-01 至 1996-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9217693&HistoricalAwards=false
• 关键词: Photodissociation; Recombination; Vibrational; Relaxationin; Molecular

In this project in the Theoretical and Computational Chemistry Program of the Division of Chemistry, investigations are being carried out to elucidate the mechanisms of photodissociation, geminate recombination, and vibrational relaxation of diatomic negative ions imbedded within molecular clusters. These ions include diatomic halogen anions solvated by carbon dioxide molecules. The methods of electron transfer theory are being combined with molecular dynamics simulations to study the interplay between charge localization and solvation. %%% Molecular ions in the gas-phase can become "solvated" by surrounding neutral molecules in much the same way as metal ions become "solvated" by water molecules in aqueous solution. In this study theoretical and computational methods are being used to characterize such clusters and their interactions with light.

在这个理论与计算化学的项目中， 化学部的计划，调查正在进行中 为了阐明光解离的机制， 孪生复合和双原子的振动弛豫 负离子嵌在分子团簇中。 这些离子 包括被二氧化碳溶剂化双原子卤素阴离子 分子。 电子转移理论的方法正在被 结合分子动力学模拟来研究 电荷定位和溶剂化之间的相互作用。 %%% 气相中的分子离子可以通过以下方式变得“溶剂化”： 就像金属一样包围着中性分子 离子在水溶液中被水分子“溶剂化”。 在这项研究中，理论和计算方法正在 用于表征这些集群及其与 光