| SiXn(X=H、F、Cl、Br、I;n≤4)基本性质的理论研究 |
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| 引用本文： | 程孟琪. SiXn(X=H、F、Cl、Br、I;n≤4)基本性质的理论研究[J]. 贵州大学学报(自然科学版), 2001, 18(2): 154-156 |
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| 作者姓名： | 程孟琪 |
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| 作者单位： | 贵州安顺师专化学系, |
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| 摘 要： | 用AMI方法全优化计算并研究了32个标题物分子的基本性质（前沿分子轨道能级、生成热等），其生成熟的计算值与实验值基本吻合，并且结构理论对计算结果进行了讨论。
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| 关 键 词： | SiXn AMI法 前沿分子轨道能级 生成热 结构理论 分子结构 硅 |
| 文章编号： | 1000-5269(2001)02-0154-03 |
| 修稿时间： | 2001-03-10 |
Theory Studies on Property of SiHn and Its Haiogenides |
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| Cheng Mengqi. Theory Studies on Property of SiHn and Its Haiogenides[J]. Journal of Guizhou University(Natural Science), 2001, 18(2): 154-156 |
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| Authors: | Cheng Mengqi |
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| Abstract: | The AMI-SCF-MO was employed to calculate systematically the stable configuration,electronic structure,and some molecule properties (Heats of formation,E HOMO and E LOMO ,etc.)of 32 title copmounds at their optimized molecular geometries.The calculated heats of formation are in accord with literature values.The calculated results are discussed and analysed relating to the modern valence bond theory. |
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| Keywords: | SiHn and its halogenides AMI method molecular geometry electronic structure heat of formation |
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