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．
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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第9期1447-1459,共13页
Chemical Journal of Chinese Universities
基金
国家自然科学基金!29573104
29890210
关键词
几何构型
电子结构
钒硫团簇
硫
团簇
Vanadium-Sulfide cluster, Geometry, Electronic structure
