| 氧在银表面吸附的非绝热近似动态学计算 |
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| 引用本文： | 钟知敏,谢璎.氧在银表面吸附的非绝热近似动态学计算[J].复旦学报(自然科学版),1996,35(3):241-252. |
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| 作者姓名： | 钟知敏 谢璎 |
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| 摘 要： | 用非绝热近似含时薛定格方程对Ｏ２在Ａｇ（１１０）表面上的吸附进行了计算。计算结果表明：较低温度时，主要呈现氧的分子态吸附，氧处于电荷转移状态Ｏ２＾－；较高温度时，主要呈现氧的原子态吸附，吸附过程可能经历电荷转移状态Ｏ２＾－；氧分子的振动激发，有利于分子态吸附，但对原子态吸附无影响。
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| 关 键 词： | 非绝热近似 氧 吸附 银 表面吸附 动态学 |
A non-adiabatic approximation molecular dynamic calculation on the adsorption of oxygen on silver surface |
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| Zhong Zhimin, Xie Ying, Lu Cuiping, Jiang Fenglin.A non-adiabatic approximation molecular dynamic calculation on the adsorption of oxygen on silver surface[J].Journal of Fudan University(Natural Science),1996,35(3):241-252. |
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| Authors: | Zhong Zhimin Xie Ying Lu Cuiping Jiang Fenglin |
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| Institution: | Department of Chemistry |
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| Abstract: | he oxygen adsorption on Ag (110) surface has been studied by calculation with time-dependent Schroedinger equation under non-adiabatic approximation. The calctlation results show that the adsorption is mainly presented as molecular state adsorption at lower temperature, oxygen is at a charge-tranfered state O2-: whereas is mainly atomic state adsorption at higher temperature, the adsorption route may he through a charge transfered state O2-; the vibration excitation of oxygen is favorite for molecular state adsorption but has no influence for atomic state adsorption. |
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| Keywords: | on-adiabatic approxition oxygen adsorption silver |
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