摘要
根据Hartree_Fock和混合密度泛函B3LYP理论 ,用 6_31G 基函数研究了C78富勒烯分子的静电势 ,比较了两种计算方法计算得到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 .
Electrostatic potential of the C 78 's fullerene's molecules was calculated by using 6_31G * basic function under two theories:the Hartree_Fock(HF) and mixed density functional B3LYP theory respecively.The electrostatic potential,its map and difference curves is compared which are obtained through two ways of calculation,and the effect of fullerene's electron correlation have been analyzed.
出处
《鞍山钢铁学院学报》
CAS
2002年第3期171-174,共4页
Journal of Anshan Institute of Iron and Steel Technology
关键词
从头算
密度泛函理论
静电势
富勒烯
电子相关
density function
electrostatic potential
fullerene
electron correlation
