| 电子激发态CCl2自由基被H2O猝灭的研究 |
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| 引用本文： | 高义德,刘云珍,陈晻,陈从香.电子激发态CCl2自由基被H2O猝灭的研究[J].安徽师范大学学报(自然科学版),2001,24(2):103-109. |
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| 作者姓名： | 高义德 刘云珍 陈晻 陈从香 |
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| 作者单位： | 中国科学院选键化学开放实验室中国科学技术大学化学物理系 |
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| 基金项目： | 国家自然科学基金;10032050; |
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| 摘 要： | 对CCl4/Ar混合气体直流脉冲放电产生CCl2自由基，再用541．52nm激光将电子基态CCl2激励到激发态A1B21（0，4，0）振动态的K＝0能级上，通过检测激发态CCl2时间分辨荧光信号，测得室温下CCl2（A1B1和a^3B1)被H2O分子猝灭的实验结果，用三能级模型分析处理实验数据，获得态分辨速率常数KA和Ka值，利用UMP2（Full）／6－31G（d,p）方法计算了该反应的势能面，揭示了反应的插入和加成－消除机理。
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| 关 键 词： | 势能面 猝灭速率常数 H2O 三能级模型 反应机理 CCl2自由基 |
| 文章编号： | 1001-2443(2001)02-0103-07 |
| 修稿时间： | 2001年3月20日 |
Ab INITIO CALCULATIONS ON THE REACTION MECHANISM FOR THE CCl2 WITH H2O AND QUENCHING OF CCl2(A1B1 AND a3B1) BY H2O |
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| GAO Yi de,LIU Yun zhen,CHEN Yang,CHEN Cong xiang.Ab INITIO CALCULATIONS ON THE REACTION MECHANISM FOR THE CCl2 WITH H2O AND QUENCHING OF CCl2(A1B1 AND a3B1) BY H2O[J].Journal of Anhui Normal University(Natural Science Edition),2001,24(2):103-109. |
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| Authors: | GAO Yi de LIU Yun zhen CHEN Yang CHEN Cong xiang |
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| Abstract: | CCl 2 free radicals were produced by dc discharge of CCl 4(in Ar). Ground electronic state CCl 2 radical was electronically excited to A 1B 1 (0,4,0) state K=0 level with Nd:YAG laser pumped dye laser at 541.52 nm. Experimental quenching data of CCl 2 (A 1B 1 and a 3B 1) by H 2O were obtained by observing time resolved fluorescence from the excited CCl 2 radicals transition, which showed a superposition of two exponential decay components. The state-resolved rate constants K A and Ka were acquired by analyzing and dealing with these data by using three-level-model, which was put forward by us. The extensive potential energy surface (PES) for CCl 2 with H 2O has been studied using the UMP 2(full)/6-31G(d, P). The addition-elimination reaction mechanism is revealed. |
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| Keywords: | CCl 2(A 1B 1 a 3B 1) potential energy surface Quenching rate constant H 2O Three level model Reaction mechanism |
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