溶液自由基ESR谱的计算机模拟  

ESR SIMULATION OF SOLUTION FREE RADICAL

作　　者：詹瑞云[1] 刘雅言[1] 刘桂珍[1] 王者福[2] 

机构地区：[1]中国科学院长春应用化学研究所,长春130022 [2]南开大学元素有机研究所,天津300071

出　　处：《波谱学杂志》1993年第2期205-210,共6页Chinese Journal of Magnetic Resonance

摘　　要：根据溶液自由基电子自旋共振(ESR)原理,用高级BASIC语言编写了溶液自由基谱的模拟程序。自由基的ESR能级用一级近似求解,谱线的线型采用洛仑兹和高斯型的混合线型函数,程序规定体系中核自旋量子数可从1/2到7/2,不等性核的数目最多可达10组,每组中等性核的数目原则上不受限制。通过二萘嵌苯阳离子自由基和硝基苯负离子自由基谱模拟二个例子加以说明,模拟结果是满意的。Based on the principle of electron spin resonance(ESR) a program for the spectral simulation of solution free radical has been developed written in advanced BASIC language. The electronic energy levels of free radical and their resonance lines are calculated using a first - order approximation theory by assuming a mixed lineshape of Lorentzian and Gaussian function. The range of nuclear spin is from 1/2 to 7/2 . Up to 10 different kinds of non-equivalent nuclei are supported, but the number of equivalent nuclei, in principle, is unlimited. The program has been successfully performed on IBM-PC computer. In this paper two examples, the simulation of both the perylene cation radical and nitrobenzene anion radical, are presented.

关 键 词：计算机模拟 游离基 ESR 

分 类 号：O645.11[理学—物理化学]