|
|||||
|
|
| 共轭烃紫外光谱的CNDO／2计算 | |
| 引用本文： | 朱灵峰 吴生林. 共轭烃紫外光谱的CNDO／2计算[J]. 山西大学学报(自然科学版), 1997, 20(1): 62-66 |
| 作者姓名： | 朱灵峰 吴生林 |
| 作者单位： | 山西大学化学系，河南省商检局，华南理工大学 |
| 摘 要： | 用ＣＮＤＯ／２量子化学计算法计算了４３个共轭烃分子，并从微观角度揭示了产生紫外光谱最大吸收峰的原因及红移的原因，计算结果与实验值相吻合 |
| 关 键 词： | 自洽场理论，偏—取代物，共轭烃，紫外光谱，最大吸收峰 |
USING CNDO/2 METHOD TO CALCULATE THE ULTRAVIOLETSPECTRA OF CONJUGATED HYDROCARBONS |
|
| ) Zhu Lingfeng,) Xu Cuilian,) Wu Shenling,Guo Yanlin,Yuan Ping etal. USING CNDO/2 METHOD TO CALCULATE THE ULTRAVIOLETSPECTRA OF CONJUGATED HYDROCARBONS[J]. Journal of Shanxi University (Natural Science Edit, 1997, 20(1): 62-66 | |
| Authors: | ) Zhu Lingfeng ) Xu Cuilian ) Wu Shenling Guo Yanlin Yuan Ping etal |
| Affiliation: | 1) Zhu Lingfeng,1) Xu Cuilian,2) Wu Shenling,Guo Yanlin*,Yuan Ping etal |
| Abstract: | Conjugated hydrocarbon molecules have been Calculated by quantum chemistry's CNDO/2 method. From microscopic point, the Calculated results, which are in accord with the experimental data, explained the positions and infrared motion of the maximum absoption bands of the ultraviolet spectra. |
| Keywords: | self-consisted field theory metasubstitution derivate Conjugated hydro carbon ultra violet spectrum maximum absorption band |
| 本文献已被 CNKI 维普 等数据库收录！ | |