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| 含三重键有机小分子定域分子轨道的理论研究 | |
| 引用本文： | 于恒泰,王桂馥. 含三重键有机小分子定域分子轨道的理论研究[J]. 物理化学学报, 1989, 5(3): 358-362. DOI: 10.3866/PKU.WHXB19890320 |
| 作者姓名： | 于恒泰 王桂馥 |
| 作者单位： | Institute of Theoretical Chemistry; Jilin University; ChangchunInstitute of Material Science; JilinUniversity; Changchun |
| 摘 要： | 为了能够应用定域分子轨道(LMO)模型计算链状有机大分子的光电子能谱,我们已做了一系列工作。本文是用STO-3G基组和Foster-Boys LMO程序,采用文中的计算方法,对含H、C、N和O原子及单,双和叁键的近20个有机小分子进行研究,得到了它们 |
| 关 键 词： | 有机化学 结构理论 定域分子轨道 |
| 收稿时间： | 1987-11-10 |
| 修稿时间： | 1988-05-06 |
A THEORETICAL STUDY OF LOCALIZED ORBITAL OF THE MOLECULES CONCERNING TRIPLE BONDS |
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| Yu Hengtai,Wang Guifu. A THEORETICAL STUDY OF LOCALIZED ORBITAL OF THE MOLECULES CONCERNING TRIPLE BONDS[J]. Acta Physico-Chimica Sinica, 1989, 5(3): 358-362. DOI: 10.3866/PKU.WHXB19890320 | |
| Authors: | Yu Hengtai Wang Guifu |
| Affiliation: | Institute of Theoretical Chemistry; Jilin University; ChangchunInstitute of Material Science; JilinUniversity; Changchun |
| Abstract: | The localized molecular orbitals(LMO) of selected about 20 organic small molecules conerning H,C,N and O atoms and triple bonds are studied by use of STO-3G ab initio and Foster-Boys localized program. The LMO energies and the interactions between LMOs are calculated. The photoelectron spectra of the molecules involving triple bonds are analyzed using LMO model and the results are in quite good agreement with experimental values obtained from photoelectron spectra. |
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