| An Ab initio Theoretical Study on the Nonadiabatic Coupling for Na＋I2 Collision System |
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| 引用本文： | 孙孝敏,蔡政亭,冯大诚.An Ab initio Theoretical Study on the Nonadiabatic Coupling for Na＋I2 Collision System[J].中国化学,2003,21(6):617-620. |
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| 作者姓名： | 孙孝敏 蔡政亭 冯大诚 |
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| 作者单位： | InstituteofTheoreticalChemistry,ShandongUniversity,Jinan,Shandong250100,China |
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| 基金项目： | ProjectsupportedbytheNationalNaturalScienceFoundationofChina (No .2 0 173 0 3 2 )andthePh .D .SpecialResearchFoundationof
ChineseEducationDepartment. |
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| 摘 要： | The ionic and neutral state potential energy surfaces (PESs) of Na I2 collision system have been calculated on QCISD(T) level by using ab initio method.The location and depth of the potential well,the collision radius and their fine structures have been analyzed at the equilibrium geometry of I2 molecule.The electronic transfer probabilities are also calculated in terms of Landau-Zener model.The lifetime of scattering resonance state is evaluated by the uncertainty principle.All the results have been compared with those obtained according to the Aten-Lanting-Los PES and Feng‘s PES.
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| 关 键 词： | Na I2 耦合反应 非绝热耦合 反应体系 钠 碘 碘化钠 理论研究 结构 |
An Ab initio Theoretical Study on the Nonadiabatic Coupling for Na+I_2 Collision System |
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| Sun Xiao‐Min,Cai Zheng‐Ting,Feng Da‐Cheng.An Ab initio Theoretical Study on the Nonadiabatic Coupling for Na+I_2 Collision System[J].Chinese Journal of Chemistry,2003,21(6):617-620. |
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| Authors: | Sun Xiao‐Min Cai Zheng‐Ting Feng Da‐Cheng |
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| Abstract: | The ionic and neutral state potential energy surfaces (PESs) of Na+I 2 collision system have been calculated on QCISD(T) level by using ab initio method. The location and depth of the potential well, the collision radius and their fine structures have been analyzed at the equilibrium geometry of I 2 molecule. The electronic transfer probabilities are also calculated in terms of Landau Zener model. The lifetime of scattering resonance state is evaluated by the uncertainty principle. All the results have been compared with those obtained according to the Aten Lanting Los PES and Feng's PES. |
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| Keywords: | ab initio ion pair formation process potential energy surface nonadiabatic coupling scattering resonance state |
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