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

三个现代激光实验与补充计算化学成分被纳入物理化学实验课程。氮泵浦染料激光器和箱型栅极装置被用于研究Ne或Ar的原子光谱。同样的激光系统被用于研究Ru（II）二亚胺配合物的光化学，其中短时间尺度（10 - 100 ns）的发光寿命测量被用于分析激发金属配合物和有机猝灭剂之间碰撞引起的能量转移。氮气激光器与门控集成一起用于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接口和一个部门PC来控制扫描、采集和操作数据，并随后绘制结果。这使我们的学生在非黑箱学习的情况下接触到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。理论研究与光谱实验密切结合，利用激光器和部门的FTIR和UV-VIS仪器。光谱学实验、理论化学和分子模拟这三个组成部分的全面整合，是物理化学实验室现代化的必要条件。实施这些综合实验的方法将是其他寻求维持学生对物理化学兴趣的本科院校的主要兴趣。

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.