| 钒硫团簇V2S2+、V3S4+的结构和稳定性 |
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| 引用本文： | 王素凡,封继康,崔勐,葛茂发,孙家锺,高振,孔繁敖. 钒硫团簇V2S2+、V3S4+的结构和稳定性[J]. 高等学校化学学报, 1999, 20(9): 1447-1451 |
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| 作者姓名： | 王素凡 封继康 崔勐 葛茂发 孙家锺 高振 孔繁敖 |
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| 作者单位： | 1. 吉林大学理论化学计算国家重点实验室,长春,130023
2. 中国科学院化学研究所,分子反应动力学国家重点实验室,北京,100080 |
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| 基金项目： | 国家自然科学基金;29573104,29890210; |
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| 摘 要： | 用ab initio分子轨道方法(RHF,UHF)和密度泛函(DFT)方法研究了团簇V2S2+、V3S4+的各种可能的几何构型和电子结构,所得理论计算能较好地解释有关实验结果.
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| 关 键 词： | 钒-硫团簇 几何构型 电子结构 |
| 修稿时间： | 1998-11-18 |
Geometry and Stability of Vanadium-sulfide Clusters V2S2+ and V3S4+ |
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| WANG Su-Fan,FENG Ji-Kang,CUI Meng,GE Mao-Fa,SUN Chia-Chung,GAO Zhen,Kong Fan-Ao. Geometry and Stability of Vanadium-sulfide Clusters V2S2+ and V3S4+[J]. Chemical Research In Chinese Universities, 1999, 20(9): 1447-1451 |
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| Authors: | WANG Su-Fan FENG Ji-Kang CUI Meng GE Mao-Fa SUN Chia-Chung GAO Zhen Kong Fan-Ao |
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| Abstract: | The possible geometrical structures of V2S+2, V3S+4 clusters were optimized using the methods of ab inilio Molecular Orbital Unrestricted or Restricted Hartree-Fock (UHF,RHF) and Density Function Theory (DFT). The corresponding stable geometries and electronic structures were obtained. The calculation may be used to explain the relative experimental results. |
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| Keywords: | Vanadium-Sulfide cluster Geometry Electronic structure |
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