| Theoretical Study of Decomposition Pathways for Rare-gas-containing Compounds HRgX （Rg = He, Ne, Ar, Kr; X = Cl, Br） |
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| 引用本文： | AI Chun-Zhi SUN Ren-An② YAN Jie (College of Chemistry and Chemical Engineering,Liaoning normal university,Dalian 116029,China). Theoretical Study of Decomposition Pathways for Rare-gas-containing Compounds HRgX （Rg = He, Ne, Ar, Kr; X = Cl, Br）[J]. 结构化学, 2005, 24(12): 1445-1451 |
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| 作者姓名： | AI Chun-Zhi SUN Ren-An② YAN Jie (College of Chemistry and Chemical Engineering Liaoning normal university Dalian 116029 China) |
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| 作者单位： | College of Chemistry and Chemical Engineering，Liaoning normal university，Dalian 116029，China |
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| 基金项目： | This work was supported by the Foundation of Education Committee of Liaoning Province (990321076) |
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| 摘 要： | 1 INTRODUCTION transfer species with common formula H-Rgδ -Xδ, where X represents a strongly electrone-gative atom Since xenon hexafluoraplatinate, XePtF6 , the [1] or fragment, and Rg is a rare-gas atom. These species first rare gas-containing compound was discovered have linear equi- librium geometries and are mainly by Bartlett in 1962, rare gases are getting more and bound up by strong columbic attraction between (H- more attention and have been found to be possible to Rg) and…
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| 关 键 词： | 稀有气体 分解工艺 交换速率 反应路径 |
Theoretical Study of Decomposition Pathways for Rare-gas-containing Compounds HRgX (Rg = He, Ne, Ar, Kr; X = Cl, Br) |
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| AI Chun-Zhi,SUN Ren-An,YAN Jie. Theoretical Study of Decomposition Pathways for Rare-gas-containing Compounds HRgX (Rg = He, Ne, Ar, Kr; X = Cl, Br)[J]. Chinese Journal of Structural Chemistry, 2005, 24(12): 1445-1451 |
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| Authors: | AI Chun-Zhi SUN Ren-An YAN Jie |
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| Affiliation: | College of Chemistry and Chemical Engineering,Liaoning normal university,Dalian 116029,China |
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| Abstract: | Eight species, HRgX (Rg = He, Ne, Ar, Kr; X = Cl, Br), are predicted to have bending transition states at B3PW91/AUG-cc-PVTZ level, leading to 2-body decomposition pathway like . The reaction path has been obtained with Intricate Reaction Coordinates (IRC) method on identical theoretical level. Additionally, the linear transition states of HArCl, HArBr, HKrCl and HKrBr were obtained at MP2/6-311++G (2d, 2p) level, resulting in 3-body dissociation channel as. |
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| Keywords: | decomposition pathway transition state IRC energy barrier |
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