A simple model for calculating atomic charges in molecules

Literature Information

Publication Date 2018-08-25
DOI 10.1039/C8CP03764G
Impact Factor 3.676
Authors

Anton J. Stasyuk


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Abstract

We propose a new atomic-charge analysis, termed adjusted charge partitioning (ACP) scheme. To partition the molecular electronic density into atomic components, weighting factors cAr2n−2exp(−αAr) with atomic parameters cA and αA are used. Extensive numerical tests were performed for 540 molecules containing 17 main-group elements H, Li to F, Na to Cl, Br, and I. The estimated dipole moments and atomic charges are compared with the data provided by a large number of alternative atomic-charge schemes including the Mulliken, Löwdin, Hirshfeld, Hirshfeld Iterative, CM5, ESP, NPA, and QTAIM population analyses. These tests show that the resulting atomic charges are insensitive to basis sets used, chemically consistent and accurately reproduce experimental dipole moments.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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