| 2-苯基喹喔啉和2,3-二苯基喹喔啉的气相HeIUPS谱与量子化学研究 |
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| 引用本文： | 陈瑞芝,郑世钧,孟令鹏,王殿勋.2-苯基喹喔啉和2,3-二苯基喹喔啉的气相HeIUPS谱与量子化学研究[J].河北师范大学学报(自然科学版),1999(3). |
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| 作者姓名： | 陈瑞芝 郑世钧 孟令鹏 王殿勋 |
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| 作者单位： | 河北师范大学化学系!河北石家庄050091(陈瑞芝，郑世钧，孟令鹏)，中国科学院化学所分子动态和稳态结构国家重点实验室!北京100080(王殿勋) |
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| 摘 要： | 首次报道了 ２苯基喹喔啉和 ２，３二苯基喹喔啉的气相 Ｈｅ Ｉ紫外光电子能谱，借助 Ｇａｕｓｓ９４ 程序的 Ｒ Ｈ Ｆ／３２１ Ｇ 基组优化几何构型，并采用 Ｒ Ｈ Ｆ／６３１ Ｇ 基组进行 Ｓ Ｃ Ｆ 分子轨道计算，依 Ｋｏｏｐｍ ａｎ 定理和谱带的特点对它们的 Ｕ Ｐ Ｓ谱带给予指认，并通过对母体喹喔啉和两苯基取代分子电子结构的研究来寻找电离能变化的规律性．
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| 关 键 词： | 2-苯基喹喔啉 2 3-二苯基喹喔啉 紫外光电子能谱(UPS) RHF分子轨道法 |
Hel Ultraviolet Photoelectron Spectroscopy and Quantum Chemistry Studies on 2 Phenyl Quinoxaline and 2,3 Diphenyl Quinoxaline |
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| CHEN Rui zhi ,ZHENG Shi jun ,MENG Ling peng ,WANG Dian xun.Hel Ultraviolet Photoelectron Spectroscopy and Quantum Chemistry Studies on 2 Phenyl Quinoxaline and 2,3 Diphenyl Quinoxaline[J].Journal of Hebei Normal University,1999(3). |
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| Authors: | CHEN Rui zhi ZHENG Shi jun MENG Ling peng WANG Dian xun |
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| Institution: | CHEN Rui zhi 1,ZHENG Shi jun 1,MENG Ling peng 1,WANG Dian xun 2 |
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| Abstract: | Gas phase HeI photoelectron spectra(UPS) on 2 phenyl quinoxaline and 2,3 diphenyl quinoxaline are recorded for the first time.According to the configuration optimized at RHF/3 21G level,the SCF MO calculation on the two compounds are carried out at RHF/6 31G level.Photoelectron spectra are assigned by Koopman's theory correlating with the character of spectra bands,and the changing rules of ionization potentials( IP s) are found among quinoxaline and the two phenyl substituted quinoxaline through the studying of their electron structure. |
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| Keywords: | phenyl quinoxaline 2 3 diphenyl quinoxaline UPS RHF |
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