摘要
本文介绍了一种用于电子自旋共振波谱模拟的计算机程序,采用该程序可由分子结构及其量子化学参数模拟出理论谱图,通过与实验谱图比较可获得所测物质的 ESR 参数。该程序可在 IBM-PC 机上运行,易于推广。
A microcomputer program for the electron spin resonance spectra has beenintroduced.The spectrum can be calculate from the molecular structure and the quantumchemical parameters.A diagram of the program which could be run in IBM-PCmicrocomputers has been given.
出处
《计算机与应用化学》
CAS
CSCD
1989年第4期241-246,共6页
Computers and Applied Chemistry
