Laser Spectroscopy and Computational Chemistry: Essentials for a Modern Physical Chemistry Laboratory

9451789齐林斯基三个现代激光实验与计算化学组成部分相辅相成，正在被纳入物理化学实验室课程。氮气泵浦的染料激光器和箱形门装置被用来研究Ne或Ar的原子光谱。用相同的激光系统研究Ru(II)二亚胺配合物的光化学，用短时间尺度(10-100 ns)的发光寿命测量来分析被激发的金属配合物与有机猝灭剂之间的碰撞诱导能量转移。氮气激光器正在与门控积分一起使用，以实现CCI4、C2H50H或C6H6的介绍性拉曼光谱研究。这些实验使用一个通用的计算机界面和一台部门PC来控制扫描、数据采集和处理，以及随后绘制结果。这让我们的专业学生在非黑箱学习的情况下接触到了现代光学和基于计算机的数据采集技术。使用IBM Rs6000计算机工作站对每个实验进行理论补充。Spartan v3.0软件为学生提供了一个方便易用的界面来计算和可视化分子轨道和分子结构。理论研究与使用激光和部门FTIR和UV-Vis仪器的光谱实验紧密结合在一起。光谱学实验、理论化学和分子模拟这三个组成部分的完全融合是物理化学实验室现代化的关键。这些综合实验的实施方法将是寻求保持学生对物理化学的兴趣的其他本科生机构的主要兴趣。

9451789 Zielinski Three modern laser experiments with complementing computational chemistry components are being incorporated into the physical chemistry laboratory courses. A nitrogen pumped dye laser and boxcar gate setup is being used to study the atomic spectroscopy of Ne or Ar. The same laser system is being used to study the photochemistry of Ru(II) diimine complexes where short time-scale (10 - 100 ns) measurements of luminescent lifetimes are being used to analyze the collision induced energy transfer between excited metal complexes and organic quenchers. The nitrogen laser is being used with gated integration to implement an introductory Raman spectroscopy study of CCI4, C2H50H, or C6H6. These experiments use a versatile computer interface and a departmental PC to control scanning, acquisition and manipulation of data, and subsequent plotting of results. This is exposing our majors to modern optics and computer based data acquisition techniques in a non-black box learning situation. An IBM RS6000 computer workstation is being used to implement the theoretical complement to each experiment. Spartan v3.0 software is providing a convenient and easy interface for students to compute and visualize molecular orbitals and molecular structures. The theoretical studies are intimately integrated into the spectroscopy experiments using the lasers and the departmental FTIR and UV-VIS instruments. The full integration of the three components, spectroscopy experiments, theoretical chemistry, and molecular modeling, is essential for the modernization of physical chemistry laboratory. Methods for implementation of these integrated experiments would be of major interest to other undergraduate institutions seeking to sustain student interest in physical chemistry.