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溶液自由基ESR谱的计算机模拟
引用本文:詹瑞云,王者福.溶液自由基ESR谱的计算机模拟[J].波谱学杂志,1993,10(2):205-210.
作者姓名:詹瑞云  王者福
作者单位: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
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。

关 键 词:ESR  计算机模拟  自由基  二萘嵌苯  硝基苯  
收稿时间:1992-08-10

ESR SIMULATION OF SOLUTION FREE RADICAL
Zhan Ruiyun,Liu Yayan and Liu Guizhen.ESR SIMULATION OF SOLUTION FREE RADICAL[J].Chinese Journal of Magnetic Resonance,1993,10(2):205-210.
Authors:Zhan Ruiyun  Liu Yayan and Liu Guizhen
Institution:1. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022;2. Reserch Institute of Elemento-organic Chemistry, Nankai University, Tianjin 300071
Abstract: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.
Keywords:ESR  Simulation  Solution free radical  Perylene  Nitrobenzene  
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