| 超价化合物NLin+4和OLin+4电子结构和性质 |
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| 引用本文： | 郑祥娥,王志中. 超价化合物NLin+4和OLin+4电子结构和性质[J]. 高等学校化学学报, 1998, 19(12): 1997-2000 |
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| 作者姓名： | 郑祥娥 王志中 |
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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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| 基金项目： | 国家自然科学基金(批准号:29890210)资助课题. |
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| 摘 要： | 以6-3lG·基组利用HF、MP2和DFT方法优化了超价化合物NLin+4和OLn+4的几何构型.研究结果表明,MP2和DFT法计算出的OLi4分子解离出Li和Li2的反应能与已有的实验值吻合.对于NLi4分子,得到其解离出Li和Li2的反应能分别为191.78和515.37kJ/mol(MP2值).并预测了OLin+4和NLin+4分子的基振动频率.
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| 关 键 词： | 超价化合物 NLin+4 OLin+4 从头计算 |
| 修稿时间： | 1997-11-05 |
Electronic Structure and Properties of Hypervalent Compounds Olin+4 and Nlin+4 |
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| ZHENG Xiang-E,WANG Zhi-Zhong. Electronic Structure and Properties of Hypervalent Compounds Olin+4 and Nlin+4[J]. Chemical Research In Chinese Universities, 1998, 19(12): 1997-2000 |
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| Authors: | ZHENG Xiang-E WANG Zhi-Zhong |
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| Abstract: | The geometries of hypervalent compounds OLi n + 4 and NLi n + 4 were optimized by HF, MP2 and DFT methods with 6 31G * basis set. The results show that OLi n + 4 and NLi n + 4 are more stable with respect to losses of Li 2 and Li. The reliable dissociation energies were obtained. For NLi 4 the dissociation energies of loss Li and Li 2 are predicted as 191.78 and 515.37 kJ/mol, respectively. |
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| Keywords: | Hypervalent compounds OLi n + 4 NLi n Ab initio |
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