A Simulation Program for Dynamic Infrared (IR) Spectra
A Simulation Program for Dynamic Infrared (IR) Spectra
复制标题
动态红外 (IR) 光谱的仿真程序
DOI：
10.1021/ed3006852
复制
发表时间：
2013
影响因子：
3
通讯作者：
C. Harris
中科院分区：
文献类型：
--
作者：
M. Zoerb;C. Harris
本文提供了一个模拟动态红外光谱的自由程序。该程序模拟了基于简单输入参数的两个交换红外峰的频谱。较大的系统只需稍加修改即可模拟。该程序可作为pc的可执行程序或可在MATLAB中运行在任何操作系统上。还提供了源代码，以鼓励基于该程序的计算机编码项目。该程序对高年级本科生很有用，并演示了物理化学中的几个重要概念。包括基于程序的示例练习。
A free program for the simulation of dynamic infrared (IR) spectra is presented. The program simulates the spectrum of two exchanging IR peaks based on simple input parameters. Larger systems can be simulated with minor modifications. The program is available as an executable program for PCs or can be run in MATLAB on any operating system. Source code is also provided to encourage computer coding projects based on the program. The program is useful for upper-division undergraduates and demonstrates several important concepts from physical chemistry. Example exercises based on the program are included.