Nen-CO2和Arn-CO2复合物中红外激光光谱研究

项目名称： Nen-CO2和Arn-CO2复合物中红外激光光谱研究

项目编号： No.11304095

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 郑锐

作者单位： 华北水利水电大学

项目金额： 24万元

中文摘要： 分子间作用力在凝聚态物理、材料化学和生命科学研究中占有重要地位，范德瓦尔斯复合物Rgn-M(M为一分子)是微观水平上研究分子间作用力和溶质-溶剂相互作用的典型体系。本项目拟开展Rgn-CO2复合物光谱、结构及动力学研究。利用配有低温冷却狭缝型中红外半导体激光光谱仪测量Rgn-CO2光谱，分析得到该复合物精确的分子常数。确定Ne2-CO2和Kr2-CO2的三体作用能在总能量中的贡献，并探寻Rgn-CO2振动频移与分子间作用势的动力学关联。详细探讨在CO2单体v3振动激发条件下与复合物尺寸相关的多聚体结构和动力学性质。基于实验结果，利用两体加和作用势模型优化Nen-CO2复合物的构型，同时外推频移到基质隔离态获得Nen-CO2复合物振动频移渐近值，建立气态单体、Nen-CO2多聚体与CO2氖基质隔离之间的动力学关联。本项目的研究结果将为大气化学、气态团簇动力学乃至溶液化学的进一步研究奠定基础。

中文关键词： 分子间相互作用；范德瓦尔斯复合物；CO2家族分子；激光光谱；分子间势能面

英文摘要： Intermolecular forces play an important role in the studies of condensed matter physics，material chemistry and life sciences.Van der Waals complexes Rgn-M(M is a molecule) are the typical prototype systems for studying intermolecular forces and solute-solvent interactions on a microscopic level. This project will perform some investigations on spectra, structures and dynamics of Van der Waals complexes Rgn-CO2.The spetra of Rgn-CO2 are measured using a mid-infrared diode laser spectrometer in conjunction with a low temperature cooling slit jet expansion and the molecular constasnts of this complexes are accurately determined by the spectroscopic analysis.The nonadditive three-body contributions to the total energries can be determined for Ne2-CO2 and Kr2-CO2 trimers and then this project will investigate the dynamical relationships between vibrational shifts of Rgn-CO2 and their intermolecular potentials. The size dependence of structures and dynamical properties will also be detailedly discussed for the polymers upon the ν3 vibrational excitation of CO2 monomer. Based on the experimental results, geometries for Nen-CO2 will be optimized by the model of pairwise additive potentials. Meanwhile, the asymptotic value of vibrational shifts for Nen-CO2 complexes will be calculated by extrapolating these shifts out to

英文关键词： intermolecular interaction；van der Waals complex；CO2 family molecules；Laser spectroscopy；intermolecular potential