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钒硫团簇V2S2+、V3S4+的结构和稳定性
Geometry and Stability of Vanadium-sulfide Clusters V2S2+ and V3S4+
【摘要】 用ahinitio分子轨道方法（RHF，UHF）和密度泛函（DFT）方法研究了团簇V2S+2、V3S+4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．
【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.
【基金】 国家自然科学基金!29573104;29890210
- 【文献出处】 高等学校化学学报 ,CHEMICAL RESEARCH IN CHINESE UNIVERSITIES , 编辑部邮箱 ,1999年09期
- 【分类号】O641
- 【被引频次】7
- 【下载频次】76