| 噁二唑对称衍生物电子光谱的理论研究 |
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| 引用本文： | 任译,田安民.噁二唑对称衍生物电子光谱的理论研究[J].四川大学学报(自然科学版),2001,38(1):73-76. |
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| 作者姓名： | 任译 田安民 |
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| 作者单位： | 四川大学化学学院, |
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| 基金项目： | 国家自然科学基金及国家教委博士点基金 |
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| 摘 要： | 采用MNDO系列方法对7个噁二唑对称衍生物进行了理论研究。计算得到它们的优化几何构型，电荷分布及电子光谱，并对光谱进行了理论确认。考察了组态数对理论UV谱的影响。计算结果表明适当选取组态数目，有助于减小理论UV谱与实验结果的误差。该文中电子光谱理论值和实验值的平均误差在10％左右。
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| 关 键 词： | 噁二唑衍生物 MNDO 电子光谱 |
| 文章编号： | 0490-6756(2001)01-0073-04 |
| 修稿时间： | 2000年2月15日 |
THEORETICAL STUDIES ON THE
ELECTRONIC SPECTRA FOR SYMMETRICAL OXADIAZOLE DERIVATIVES |
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| REN Yi,TIAN An-min.THEORETICAL STUDIES ON THE
ELECTRONIC SPECTRA FOR SYMMETRICAL OXADIAZOLE DERIVATIVES[J].Journal of Sichuan University (Natural Science Edition),2001,38(1):73-76. |
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| Authors: | REN Yi TIAN An-min |
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| Abstract: | The MNDO series methods have been used to study seven symmetrical oxadiazole derivatives.Their structures have been optimized and the electronic spectra are computed by CI-single and assigned theoretically . The configuration number's influence on electronic spectra is investigated. Calculated result shows that the appropriate number of the configuration chosen will reduce the error between theoretical and experimental UV spectra . In the paper, the calculated UV spectra reproduced the experimental value with the average error of about 10%. |
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| Keywords: | oxadiazole derivatives MNDO electronic spectra |
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