| 计算机模拟技术在研究传能反应产物振动布居中的应用 |
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| 引用本文： | 邹胜利,刘传朴,郭敬忠,顾月姝,李学初,徐大东. 计算机模拟技术在研究传能反应产物振动布居中的应用[J]. 光谱学与光谱分析, 1998, 18(6): 654-657 |
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| 作者姓名： | 邹胜利 刘传朴 郭敬忠 顾月姝 李学初 徐大东 |
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| 作者单位： | 1. 山东大学化学系,250100,济南
2. 中国科学院大连化学物理研究所分子反应动力学国家重点实验室,116023,大连 |
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| 摘 要： | 本文讨论了利用计算机模拟技术研究传能产物振动布层的理论和方法。以Ａｒ（＾３Ｐ０．２）＋ＰＣｌ３反应生成ＰＣｌ（Ａ＾３П）为例，对模拟的过程和其中应注意的问题进行了分析。文中首次报道了ＰＣｌ（Ａ＾３П→Ｘ＾３Σ＾－１）跃迁的Ｆｒａｎｃｋ－Ｃｏｎｄｏｎ因子。
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| 关 键 词： | 光谱模拟 PC1 激发态 跃迁 振动布居 传能反应 |
APPLICATION OF COMPUTER SIMULATION IN THE STUDY OF VIBRATIONAL DISTRIBUTIONS FOR THE PRODUCTS FROM ENERGY TRANSFER REACTION |
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| ZOU Shengli,LIU Chuanpu,GUO Jingzhong,GU Yueshu,LI Xuechu,XU Dadong. APPLICATION OF COMPUTER SIMULATION IN THE STUDY OF VIBRATIONAL DISTRIBUTIONS FOR THE PRODUCTS FROM ENERGY TRANSFER REACTION[J]. Spectroscopy and Spectral Analysis, 1998, 18(6): 654-657 |
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| Authors: | ZOU Shengli LIU Chuanpu GUO Jingzhong GU Yueshu LI Xuechu XU Dadong |
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| Affiliation: | Department of Chemistry, Shandong University, 250100 Jinan. |
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| Abstract: | The method of computer simulation in the study of vibrational distributions for the products from the energy transfer reaction is discussed. Taking the Ar (3P(0.2)) + PCl --> PCl (A3II) reaction as an example, we analysed the process of the simulation and the problems that should be paid attention to. The Franck-Condon factors of PCl (A3II --> X3sigma(-1)) are reported for the first time. |
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