| Li_2簇上束缚H_2的振动频率红移 |
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| 引用本文： | 关大任,蔡政亭,王泽新. Li_2簇上束缚H_2的振动频率红移[J]. 山东大学学报(理学版), 1990, 0(2) |
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| 作者姓名： | 关大任 蔡政亭 王泽新 |
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| 作者单位： | 山东大学理论化学研究室，山东大学理论化学研究室，青岛化工学院应用化学系 |
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| 基金项目： | 国家教委科学基金资助的课题 |
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| 摘 要： | 用 ab initio SCF 方法计算了 Li_2原子簇上束缚 H_2的振动力常数及键长曲线,给出了 Li_2-H_2体系的电子结构,结果表明,H_2的非解离缔合态导致束缚H_2伸缩振动频率的红移,这种现象对 H_2的表面解离吸附起着重要作用。用离域收缩概念对这种现象作了定性解释。
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| 关 键 词： | 原子簇模型 从头计算 振动频率红移 离域收缩 |
RED SHIFT OF THE VIBRATIONAL FREQENCY FOR H_2 BONDED ON Li_2 CLUSTER |
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| Guan Daren Cai Zhengting. RED SHIFT OF THE VIBRATIONAL FREQENCY FOR H_2 BONDED ON Li_2 CLUSTER[J]. Journal of Shandong University, 1990, 0(2) |
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| Authors: | Guan Daren Cai Zhengting |
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| Abstract: | In this paper,the vibrational force constant curve of H_2 bonded on Li_2 cluster and the electronic structure of H_2-Li_2 system have been calcu- lated by means of ab initio Self-Consistent-Field method.The results sho- wed that red shift of the vibrational frequency for H_2 bonded on Li_2 cluster was caused_2by its non-dissociative adsorption state.This phenomenon plays an important rule over chemical dissorption of adsorbed H_2 on lithi- um surface.A qualitative explanation was made with nolocaled contract concept developed by Ruedenberg. |
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| Keywords: | cluster model ab initio SCF calculations red shift nolocaled contract |
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