| Theoretical Study on the Long-lived Complexes for the Na＋I2 Collision System |
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| 作者姓名： | XiaoMinSUN DaChengFENG ZhengTingCAI |
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| 作者单位： | InstituteofTheoreticalChemistry,ShandongUniversity,Jinan250100 |
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| 摘 要： | For the Na I2 collision system, theoretical study is performed on the QCISD(T) level by using ab initio method. The ab initio potential energy surfaces are got and on them the long-lived complexes are found and optimized. These results verify the crossed molecule beam experimental phenomenon and the detailed geometry structures are given for the first time. The role of the complexes in the reaction path is also described in detail.
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| 关 键 词： | 钠 碘 最优化 分子束实验 势能面 离子对 非绝热变化 复合物 |
Theoretical Study on the Long-lived Complexes for the Na + I2 Collision System |
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| XiaoMinSUN DaChengFENG ZhengTingCAI.Theoretical Study on the Long-lived Complexes for the Na + I2 Collision System[J].Chinese Chemical Letters,2004,15(6):749-752. |
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| Authors: | Xiao Min SUN Da Cheng FENG Zheng Ting CAI Institute of Theoretical Chemistry Shandong University Jinan |
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| Affiliation: | Xiao Min SUN,Da Cheng FENG,Zheng Ting CAI Institute of Theoretical Chemistry,Shandong University,Jinan 250100 |
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| Abstract: | For the Na + I2 collision system, theoretical study is performed on the QCISD(T) level by using ab initio method. The ab initio potential energy surfaces are got and on them the long-lived complexes are found and optimized. These results verify the crossed molecule beam experimental phenomenon and the detailed geometry structures are given for the first time. The role of the complexes in the reaction path is also described in detail. |
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| Keywords: | Nonadiabatic transition ion-pair formation two-state potential energy surface long-lived complex |
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