| AlF和AlCl静电势的量子化学研究 |
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| 引用本文： | 戴定国,陈念贻.AlF和AlCl静电势的量子化学研究[J].同济大学学报(自然科学版),1987(1). |
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| 作者姓名： | 戴定国 陈念贻 |
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| 作者单位： | 同济大学化学系
(戴定国)，同济大学化学系(陈念贻) |
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| 摘 要： | 本文报导用量子化学从头计算程序MQM81和分子静电势计算程序ESP所作的AlF和AlCl的计算,优选了它们的平衡构型,得到了分子轨道能级、偶极矩、集居数等一系列分子结构的信息。在此基础上计算了这两个分子的静电势。计算结果提出了AlF(或AlCl)双分子反应的一种可能性。
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| 关 键 词： | 电位 量子化学 氟化铝 氯化铝 |
Quantum Chemical Calculation of Electrostatic Potential of AlF and AlCl |
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| Dai Dingguo,Chen Nianyi.Quantum Chemical Calculation of Electrostatic Potential of AlF and AlCl[J].Journal of Tongji University(Natural Science),1987(1). |
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| Authors: | Dai Dingguo Chen Nianyi |
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| Institution: | Dai Dingguo;Chen Nianyi Department of Chemistry |
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| Abstract: | The electronic structures and its equilibrium geometries of AlF and AlCl have been studied by quantum chemical ab initio method with STO-3G basis set.Their molecular orbital energies and populations are calculated. Their molecularelectrostatic potential maps are presented. A possibility in the dimolecular re-actions of AlF (or AlCl) is discussed. |
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| Keywords: | Electric potential Quantum chemistry Aluminium fluoride Aluminium chloride |
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