摘要
分别在Hartree-Fock和密度泛函B3LYP理论下,用6-31G*基组研究了C60和C70分子的静电势,比较了这方法计算得到上述分子静电势值的大小,静电势图形和静电势差值曲线,分析了富勒烯的电子相关效应.
The molecular electrostatic potentials for the molecules C60 and C70 were calculated at two theoretical levels,i, e. by the Hartree-Fock （HF） and B3LYP density functional theory methods using 6-31G^＊ basis set. Comparisons were made between the B3LYP computed results and HF ab initio ones Comparation between the electrostatic potential figures, the effect of fullerene electron correlation has been analyzed.
出处
《分子科学学报》
CAS
CSCD
2006年第4期275-279,共5页
Journal of Molecular Science
基金
辽宁省教育厅高等学校科学研究基金资助项目(2024201057)
关键词
密度泛函
静电势
富勒烯
电子相关
density function
electrostatic potential
fullerene
electron correlation
