ATOMIC CHARGES DERIVED FROM ELECTROSTATIC POTENTIALS - A DETAILED STUDY
ATOMIC CHARGES DERIVED FROM ELECTROSTATIC POTENTIALS - A DETAILED STUDY
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DOI：
10.1002/jcc.540080616
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发表时间：
1987-09-01
影响因子：
3
通讯作者：
FRANCL, MM
中科院分区：
文献类型：
--
作者：
CHIRLIAN, LE;FRANCL, MM
提出了一种新的计算原子电荷与分子静电势的拟合方法。与以前的工作相比，这种方法是非迭代的和快速的。给出了各种高斯基组的结果，包括STO-3G，3 - 21 G和6 - 31 G *。将包括第一和第二行原子和阴离子的分子的代表性集合的电荷列表。使用实验和优化的几何形状的影响进行了探讨。来自这些配合的电荷被发现充分复制SCF偶极矩。一个小的分裂价表示，3 - 21 G，似乎在合理的时间内产生一致的良好结果。
A new algorithm for fitting atomic charges to molecular electrostatic potentials is presented. This method is non‐iterative and rapid compared to previous work. Results from a variety of gaussian basis sets, including STO‐3G, 3‐21G and 6‐31G*, are presented. Charges for a representative collection of molecules, comprising both first and second row atoms and anions are tabulated. The effects of using experimental and optimized geometries are explored. Charges derived from these fits are found to adequately reproduce SCF dipole moments. A small split valence representation, 3‐21G, appears to yield consistently good results in a reasonable amount of time.