Linear Combination of Atomic Dipoles to Calculate the Bond and Molecular Dipole Moments of Molecules and Molecular Liquids

IF 4.6 2区 化学 Q2 CHEMISTRY, PHYSICAL
Kaixuan Chen, Wan-Lu Li, Teresa Head-Gordon*
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引用次数: 2

Abstract

We report a linear combination of atomic dipole (LCAD) method for calculating the bond dipole moments of molecules. We show that the LCAD method reproduces the known molecular dipole moments of small to large molecules with a small error with respect to experimental and benchmark ab initio calculations, and molecular dipole distributions of bulk water that agree with maximally localized Wannier functions. The bond dipole moments derived from LCAD are also chemically interpretable in terms of the trend in bond ionicity in going from neutral to charged molecules. Moreover, the LCAD method accurately captures the influence of electric fields, supported by the correct trend in the change of the dipole moment under a uniform external electric field. The better grounding of bond dipole calculations indicates that it should also serve as a useful approach to bond dipole-field models used in catalysis or to reconstruct the small dipole of a H-terminated graphene flake.

Abstract Image

用原子偶极的线性组合计算分子和分子液体的键和分子偶极矩
本文报道了一种计算分子键偶极矩的原子偶极子线性组合(LCAD)方法。我们表明,LCAD方法再现了已知的小分子到大分子的分子偶极矩,相对于实验和基准从头算的误差很小,并且大块水的分子偶极子分布符合最大局域万ier函数。从LCAD得到的键偶极矩也可以用从中性分子到带电分子的键离子性趋势来解释。此外,LCAD方法准确地捕获了电场的影响,并得到了均匀外电场下偶极矩变化的正确趋势。键偶极子计算的良好基础表明,它也可以作为用于催化或重建h端石墨烯片的小偶极子的键偶极子-场模型的有用方法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
The Journal of Physical Chemistry Letters
The Journal of Physical Chemistry Letters CHEMISTRY, PHYSICAL-NANOSCIENCE & NANOTECHNOLOGY
CiteScore
9.60
自引率
7.00%
发文量
1519
审稿时长
1.6 months
期刊介绍: The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.
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