Computers and Spectroscopy: An Integrated Laboratory Approach

这个项目将开发一个先进的物理化学实验室，它将使学生接触到现代基于计算机的光谱学和分子建模方法。这些实验旨在说明实验、理论和模拟之间的密切互动，这是现代物理化学的特征。这些实验以三种仪器为中心--傅立叶变换红外光谱仪、激光器和差示扫描量热仪。这些仪器将被用来研究精心挑选的系统对电磁辐射或热的响应，并将每次测量的结果与基于分子模型的计算机模拟的结果进行比较。这项由化学仪器计划颁发的仪器和实验室改进(ILI)奖将帮助杜克大学化学系获得光谱、量热和计算机设备，这些设备将用于加强本科实验室教学。

This project will develop an advanced physical chemistry laboratory which will expose students to a modern computer-based approach to spectroscopy and molecular modeling. The experiments are designed to illustrate the close interaction between experiment, theory and simulation that characterizes modern physical chemistry. The experiments are centered about three instruments -- a Fourier transform infrared (FTIR) spectrometer, a laser, and a differential scanning calorimeter. These instruments will be used to investigate the response of carefully chosen systems to electromagnetic radiation or heat, and the results of each measurement will be compared with those simulated by the computer on the basis of molecular models. This Instrumentation and Laboratory Improvement (ILI) award from the Chemical Instrumentation Program will help the Department of Chemistry at Duke University to acquire spectroscopic, calorimetric and computer equipment that will be used to enhance undergraduate laboratory instruction.