| Scattering Resonance States and Partial Potential Energy Surface of Reaction I ＋ HI （ v = 0 ） → IH （ v＇ = 0 ） ＋ I |
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| 作者姓名： | SUN Xiao-min WANG Hua-yang CAI Zheng-ting FENG Da-cheng BIAN Wen-sheng |
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| 作者单位： | [1]Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P. R. China [2]State Key Laboratory of Molecular Dynamics, Institute of Chemistry,Chinese Academy of Scienees, Beijing 100080, P. R. China |
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| 基金项目： | Supported by the National Natural Science Foundation of China（No. 20173032） and Ph. D. Special Research Foundation of Ministry of Education of China（ No. 20020422027）. |
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| 摘 要： | The partial potential energy surface of the I ＋ HI →IH ＋ I reaction involving the translational and vibrational motions has been constructed at the QCISD（ T ）//MP4SDQ level with the pseudo potential method that is helpful to interpreting the scattering resonance states. The lifetimes of the scattering resonance states in the title reaction obtained from the partial potential energy surface are about 90-120 fs, which agrees with the result of high-resolved threshold photodetachment spectroscopy of anion IHI^- measured by Neumark.
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| 关 键 词： | 等离子共振吸收 散射性 反应路径 动力学分析 化学反应 |
| 文章编号： | 1005-9040（2005）-05-569-04 |
| 收稿时间： | 2004-09-28 |
Scattering Resonance States and Partial Potential Energy Surface of Reaction I+HI(v=0)→IH(v′=0)+I |
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| SUN Xiao-min WANG Hua-yang CAI Zheng-ting FENG Da-cheng BIAN Wen-sheng.Scattering Resonance States and Partial Potential Energy Surface of Reaction I+HI(v=0)→IH(v′=0)+I[J].Chemical Research in Chinese University,2005,21(5):569-572. |
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| Authors: | SUN;Xiao-min;WANG;Hua-yang;CAI;Zheng-ting;FENG;Da-cheng;BIAN;Wen-sheng |
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| Institution: | 1. Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P.R. China;
2. State Key Laboratory of Molecular Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, P. R. China |
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| Abstract: | The partial potential energy surface of the I+HI→IH+I reaction involving the translational and vibrational motions has been constructed at the QCISD(T)//MP4SDQ level with the pseudo potential method that is helpful to interpreting the scattering resonance states. The lifetimes of the scattering resonance states in the title reaction obtained from the partial potential energy surface are about 90-120 fs, which agrees with the result of high-resolved threshold photodetachment spectroscopy of anion IHI- measured by Neumark. |
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| Keywords: | Partial potential energy surface Reaction pathway Dynamic Eyring Lake Scattering resonance state Lifetime of resonance |
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