| N—2—溴乙基咔唑的HeI（UPS）及电子结构研究 |
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| 引用本文： | 李玮捷. N—2—溴乙基咔唑的HeI（UPS）及电子结构研究[J]. 河北师范大学学报(自然科学版), 1998, 22(3): 362-366 |
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| 作者姓名： | 李玮捷 |
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| 作者单位： | 河北师范大学化学系!西校区，050091，石家庄(李玮捷，任杰，郑世钧)，中国科学院化学研究所!100080，北京(王殿勋) |
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| 摘 要： | 报道了Ｎ－２－溴乙基咔唑的紫外光电子能谱，并用量子化学方法计算该化合物的电子结构。
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| 关 键 词： | UPS 溴乙基咔唑 电子结构 分子轨道法 |
HeI Photoelectron Spectroscopic (UPS) and Ab initio Studies of the Electronic Structure of N-2-Bromoethyl Carbazole |
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| Li Weijie, Ren Jie, Zheng Shijun, Wang Dianxun. HeI Photoelectron Spectroscopic (UPS) and Ab initio Studies of the Electronic Structure of N-2-Bromoethyl Carbazole[J]. Journal of Hebei Normal University, 1998, 22(3): 362-366 |
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| Authors: | Li Weijie Ren Jie Zheng Shijun Wang Dianxun |
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| Abstract: | The Hel photoelectron spectrum of N-2-bromoethyl carbazole is reported in this paper. To assign the spectrum,the geometry of the title compound is optimized at RHF/6-31G level using Gaussian-94 program,and the electronic structure isstudied through ah initio SCF MO calculations with the different basis sets. The resultsof the calculation with the basis set modified(6-31G m) supply a resonable explaination for the assignment of the spectrum. |
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| Keywords: | UPS N-2-bromoethyl carbazole RHF |
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