| 夹心化合物Ni(C5H5)2的Xα研究 |
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| 引用本文： | 于微舟,常怡德.夹心化合物Ni(C5H5)2的Xα研究[J].高等学校化学学报,1994,15(11):1675-1677. |
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| 作者姓名： | 于微舟 常怡德 |
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| 作者单位： | 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春, 130023 |
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| 摘 要： | 用Xα方法计算了Ni(C5H5)2的电子能级与归一化电荷,讨论了夹心化合物成键的特点,并用过渡态方法分析Ni(C5H5)2的光电子能谱及紫外可见吸收光谱,结果与实验相符。
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| 关 键 词： | 过渡金属夹心化合物 自旋极化 非自旋极化 吸收光谱 |
| 收稿时间： | 1993-11-22 |
The MS-Xα Studies of Sandwich Compound Ni(C5H5)2 |
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| YU Wei-Zhou,CHANG Yi-De,ZHANG Ming-Yu.The MS-Xα Studies of Sandwich Compound Ni(C5H5)2[J].Chemical Research In Chinese Universities,1994,15(11):1675-1677. |
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| Authors: | YU Wei-Zhou CHANG Yi-De ZHANG Ming-Yu |
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| Institution: | Institute of Theoretical Chemistry, State Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, 130023 |
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| Abstract: | The calculations of the Xa electron energies and the normalization charges are carried out for Ni (C5H5)2. The bonding essential is discussed. The ionization energies and one electron transition energies calculated by using the transition state procedure are in agreement with the corresponding photoelectron data and UV-visible absorption spectra respectively. |
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| Keywords: | Transition metal sandwich compound Spin-polarized Non-spin-polarized Absorption spectra |
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