| 人工神经网络方法预测八面体六卤化物MX^n—6的v1和v2模的振… |
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| 引用本文： | 吕庆章,陈文涛.人工神经网络方法预测八面体六卤化物MX^n—6的v1和v2模的振…[J].光谱学与光谱分析,1997,17(4):60-64. |
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| 作者姓名： | 吕庆章 陈文涛 |
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| 作者单位： | [1]河南师范大学化学系 [2]南阳师范专科学校化学系 |
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| 摘 要： | 利用ＡＮＮ－ＢＰ算法，采用逐步改变训练步长和两个惯性项的权重系数惯性调整策略，分别以单目标和双目标的三层网络对八面体六卤化物ＭＸ＾ｎ－６的八面体ｖ１和ｖ２模振动频率进行了预测，发现单，双目标下预测的结果相差不大，双目标时权重系数调整科较快，（ＭｏＦ６）＾２－（ＢｉＦ６）＾－和（ＡｕＦ６）＾２－的振动频率文献值与网络的计算值或预测值相差偏大。
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| 关 键 词： | 人工神经网络 BP算法 八面体 六卤化物 振动频率 |
Ann applied to the prediction of vibration frequencies of octahedral modes (v1 and v2) of MX6(n-) ions (X = F, Cl, Br, I)] |
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| Q Lü,X Wei,W Chen.Ann applied to the prediction of vibration frequencies of octahedral modes (v1 and v2) of MX6(n-) ions (X = F, Cl, Br, I)][J].Spectroscopy and Spectral Analysis,1997,17(4):60-64. |
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| Authors: | Q Lü X Wei W Chen |
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| Institution: | Department of Chemistry, Henan Normal University, 453002 Xinxiang. |
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| Abstract: | Artificial neural networks back-propagation algorithm was applied to the prediction of vibration frequencies of v1 and v2 modes of octahedral hexahalide (MX6(n-)). Three-layer networks with one and two output nodes were used. Two inertia terms and training step controlling scheme were adopted to weights adjustment. The result of one output node networks has little difference from that of two output nodes networks. The frequencies of Mof6]2-, BiF6]- and AuF6]- from literature are a great deal different from those calculated or predicted values. |
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