含能分子团簇负离子的红外光解离光谱研究

项目名称： 含能分子团簇负离子的红外光解离光谱研究

项目编号： No.21373057

项目类型： 面上项目

立项/批准年度： 2014

项目学科： 物理化学

项目作者： 陈末华

作者单位： 复旦大学

项目金额： 40万元

中文摘要： 含能材料的安全性是含能材料领域一个重要的研究课题,它与材料的聚集状态、分子堆积方式等具有密切的联系，而材料的分子间相互作用直接影响着材料的聚集状态和分子堆积方式。因此，从分子水平研究含能材料的分子间相互作用具有重要的现实意义。作为含能材料的模型分子，对硝基化合物负离子团簇进行红外光解离光谱研究，将获得不同尺寸的含能团簇的几何构型、电子结构和结合能等信息，由此分析团簇内分子间作用力的本质。本项目旨在建立一套适用于负离子团簇红外光解离光谱研究的实验装置，利用该装置制备出足够浓度的可选质的负离子团簇，获得较强的红外光解离光谱信号，为后续进行硝基化合物负离子团簇的光谱、结构和分子间作用力的研究奠定基础。

中文关键词： 硝基化合物；团簇负离子；红外光解离光谱；离子源；

英文摘要： The security of energetic material is very important in energetic material science area. Molecules in bulk materials are usually bound via the intermolecular interactions which play key roles in determine many important physical properties, such as aggregations and stacking forms. The latter will directly affect the security of energetic material, so that it's important to study the intermolecular interactions in energetic materials. Since the behavior of molecular clusters is usually between the gas phase and the condensed phase, a valuable knowledge about the transition of these extremes can be obtained by examining the properties of clusters. In recent years considerable progress has been made in elucidating the structures of energetic clusters using quantum chemistry calculation, while less experimental information on energetic clusters has been provided. In this work, infrared photodissociation spectroscopy will be used to investigate the mass-selected energetic cluster anions in the gas phase. The cluster anions will be prepared by electron attachment to the supersonic neutral clusters. The interesting cluster will be mass-selected and dissociated by a tunable IR laser. The fragment and parent anions will be recorded and infrared photodissociation spectra will be obtained. The experimental equipment used

英文关键词： nitro compounds ；cluster anions ；infrared photodissociation spectroscopy ；ion source；