| 三维含时量子散射研究H + CIH体系 |
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| 引用本文： | 沈长圣,吴韬,居冠之,边文生.三维含时量子散射研究H + CIH体系[J].化学学报,2001,59(2):230-234. |
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| 作者姓名： | 沈长圣 吴韬 居冠之 边文生 |
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| 作者单位： | 南京大学化学系.南京(210008);配位化学国家重点实验室亚微观固态化学研究 所;山东大学理论化学研究所.济南(250100) |
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| 摘 要： | 用三维含时量子散射理论模拟了H+CIH体系在BW2,mBW2,G3势能面上的动力学行为，其计算结果表明，振动量子态对反应几率影响很大；势能面的地形对转动量子态如何影响反应几率起重要作用；反应几率表现出“黄金规则”，此外，BW2,mBW2势能面上的反应几率几乎相同，而G3势能面上的反应几率较前者低，大概由于G3的势垒高的缘故。
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| 关 键 词： | 含时量子散射 三维 势能面 动力学 反应几率 |
| 修稿时间： | 2000年7月11日 |
Three dimensional (3D) and time-dependent (TD) quantum dynamics study of the H + CIH system |
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| SHEN Chang-Sheng,WU Tao,JU Guan-Zhi,BIAN Wen-sheng.Three dimensional (3D) and time-dependent (TD) quantum dynamics study of the H + CIH system[J].Acta Chimica Sinica,2001,59(2):230-234. |
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| Authors: | SHEN Chang-Sheng WU Tao JU Guan-Zhi BIAN Wen-sheng |
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| Institution: | Nanjing Univ, Dept Chem.Nanjing(210008);Shandong Univ, Inst Theoret Chem.Jinan(250100) |
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| Abstract: | Dynamic behavior of system HCl+H on BW2, mBW2 and G3 potential energy surfaces(PESs) has been simulated, using 3D and TD quantum scattering theory. The calculated results show that vibrational state of HCl influences its reaction probabilities greatly, the feature of PESs plays considerable role for how rotational state affecting its reaction probabilities, and the reaction probabilities appear 'Gold Rule'. In addition, the reaction has almost the same properties on BW2 and mBW2 PESs. However, the reaction probabilities on G3 PES are lower than on BW2, mBW2 because its barrier is higher. |
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| Keywords: | time-dependent quantum dynamics H+ClH system reaction probabilities |
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