| 一种电子自旋共振波谱模拟程序包 |
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| 引用本文： | 胡渝 汪正浩. 一种电子自旋共振波谱模拟程序包[J]. 计算机与应用化学, 1989, 6(4): 241-246 |
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| 作者姓名： | 胡渝 汪正浩 |
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| 作者单位： | 北京师范大学，北京师范大学，北京师范大学 |
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| 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。
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| 关 键 词： | 计算机模拟 电子自旋共振 ESR |
A PROGRAM FOR THE SIMULATION OF THE ELECTRON SPIN RESONANCE SPECTRA |
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| Hu Yu Wang Zhenghao Hao Yingjie. A PROGRAM FOR THE SIMULATION OF THE ELECTRON SPIN RESONANCE SPECTRA[J]. Computers and Applied Chemistry, 1989, 6(4): 241-246 |
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| Authors: | Hu Yu Wang Zhenghao Hao Yingjie |
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| Affiliation: | Beijing Normal University |
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| Abstract: | 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. |
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| Keywords: | Computer Simulation ESR spectrum |
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