| 陆森黑盐阴离子(Fe_4S_3(NO)_7]~-简正坐标分析 |
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| 引用本文： | 张琳娜,刘执平,何玲洁,郑瑜,胡詠絮. 陆森黑盐阴离子(Fe_4S_3(NO)_7]~-简正坐标分析[J]. 结构化学, 1984, 0(3) |
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| 作者姓名： | 张琳娜 刘执平 何玲洁 郑瑜 胡詠絮 |
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| 作者单位： | 中国科学院福建物质结构所(张琳娜，刘执平，何玲洁，郑瑜)，厦门大学海洋系(胡詠絮) |
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| 摘 要： | 本文采用简正坐标分析法对陆森黑盐阴离子进行红外光谱的理论归属。初始力常数值取自陆森红盐。修正后的计算频率与观测频率吻合良好,平均偏差为2.6％。基于与陆森红盐力常数的对比以及与陆森黑盐晶体结构和电子结构研究结果的对比,讨论了所得力常数的合理性与可靠性。文中同时指出网兜骨架中振动模式的非定域性的特点。
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Normal Coordinate Analysis of the Black Roussinate Anion [Fe4S_3(NO)_7]~- |
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| Abstract: | A theoretical assignment to the infrared spectra of the black Roussinate anion by using the method of normal coordinate analysis is described. The initial set of force constants is taken from the red Roussinate. The calculated frequencies of IR spectra after being refined are in good agreement with the experimental ones with an average error of 2.6%. The rationality and! reliability of the force constants available are discussed in comparision with the force constants of red Roussinate as welllas with the crystal and electronic structures of black Roussinate. The delocalize.d characteristic of the vibrational modes in the "string bag" skeleton is also described. |
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