| 丙酮激发态α解离的理论研究 |
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| 引用本文： | 杨雪,杨海雪.丙酮激发态α解离的理论研究[J].大学物理实验,2009,22(2):12-15. |
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| 作者姓名： | 杨雪 杨海雪 |
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| 作者单位： | 1. 吉林化工学院,吉林,132022
2. 吉林市第五中学,吉林,132000 |
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| 摘 要： | 利用密度泛函理论对丙酮分子基态和最低三重激发态的结构进行了构型优化和振动频率计算,并对丙酮三重激发态α解离反应进行了理论分析。
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| 关 键 词： | 丙酮 解离 密度泛函 |
THEORETICAL STUDY OF a DISSOCIATION OF ACETONE IN EXCITED STATES |
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| Yang Xue,Yang Haiying.THEORETICAL STUDY OF a DISSOCIATION OF ACETONE IN EXCITED STATES[J].Physical Experiment of College,2009,22(2):12-15. |
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| Authors: | Yang Xue Yang Haiying |
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| Institution: | Ji Lin lnsitute of Chemical Technology;Jilin;132022;The Fifth Midlle School of Jilin city;132000 |
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| Abstract: | The structure of the configuration optimization and frequency compute on the ground state and the lowest triplet excited state of acetone molecular are calculated by DFT method.And the Norrish-I type dissociation reaction channel in the triplet excited state of acetone is analyzed. |
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| Keywords: | acetone dissociation DFT |
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