Fragmentation Position Dependency of the Total Energy and Atomic Charge Difference between the Fragment MO Method and Conventional Ab Initio SCF-MO Method. A Case of (−)-Epicatechin Gallate with STO-3G Basis Set
Fragmentation Position Dependency of the Total Energy and Atomic Charge Difference between the Fragment MO Method and Conventional Ab Initio SCF-MO Method. A Case of (−)-Epicatechin Gallate with STO-3G Basis Set
复制标题
片段 MO 方法与传统 Ab Initio SCF-MO 方法之间的总能量和原子电荷的裂解位置依赖性差异（以 STO-3G 为基础的 (−)-表儿茶素没食子酸酯为例）
DOI：
10.1246/bcsj.80.721
复制
发表时间：
2007
期刊：
影响因子：
--
通讯作者：
U. Nagashima
中科院分区：
文献类型：
--
作者：
Katsuhiro Tamura;Y. Inadomi;U. Nagashima
研究了碎片化MO方法与传统从头算harree - fock SCF-MO方法（HFMO）的总能量和原子电荷差对碎片化模式的依赖性。
The fragmentation pattern dependence of the total energy and atomic charge difference between the fragment MO method and conventional ab initio Hartree–Fock SCF-MO method (HFMO) was investigated us...