Vyboishchikov Sergei F, Voityuk Alexander A
Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Carrer Maria Aurèlia Capmany, 17003, Girona, Spain.
Peoples' Friendship University of Russia (RUDN University), 117198, Moscow, Russia.
J Comput Chem. 2019 Mar 15;40(7):875-884. doi: 10.1002/jcc.25771. Epub 2019 Jan 7.
We propose an atomic charge partitioning scheme, iterative adjusted charge partitioning (I-ACP), belonging to the stockholder family and based on partitioning of the valence molecular electron density. The method uses a Slater-type weighting factor c r exp(-α r), where α is a fixed parameter and c is determined iteratively. The parameters α were fitted for 17 main-group elements. The I-ACP scheme is shown to produce consistent, chemically meaningful atomic charges. Several stockholder-type charge-partitioning are compared. Extensive numerical tests demonstrate that in most cases, I-ACP surpasses most other methods by reproducing more accurately molecular dipole moments. © 2018 Wiley Periodicals, Inc.
我们提出了一种原子电荷划分方案，即迭代调整电荷划分（I-ACP），它属于股东型方案，基于价分子电子密度的划分。该方法使用一个斯莱特型加权因子(c r exp(-α r))，其中(α)是一个固定参数，(c)通过迭代确定。已针对17种主族元素拟合了参数(α)。结果表明，I-ACP方案能产生一致的、具有化学意义的原子电荷。对几种股东型电荷划分方法进行了比较。大量数值测试表明，在大多数情况下，I-ACP通过更准确地再现分子偶极矩，优于大多数其他方法。© 2018威利期刊公司。
