期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 40, 期 7, 页码 875-884出版社
WILEY
DOI: 10.1002/jcc.25771
关键词
atomic charges; population analysis; electron density
资金
- Ministerio de Economia y Competitividad [CTQ2015-69363-P, CTQ2017-85341-P]
- Generalitat de Catalunya [2017-SGR-39]
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(A)r(2n-2)exp(-alpha(A)r), where alpha(A) is a fixed parameter and c(A) is determined iteratively. The parameters alpha(A) 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. (c) 2018 Wiley Periodicals, Inc.
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