Performing the Millikan experiment at the molecular scale: Determination of atomic Millikan-Thomson charges by computationally measuring atomic forces

The Journal of Chemical Physics
T Ryan Rogers, Feng Wang

Abstract

An atomic version of the Millikan oil drop experiment is performed computationally. It is shown that for planar molecules, the atomic version of the Millikan experiment can be used to define an atomic partial charge that is free from charge flow contributions. We refer to this charge as the Millikan-Thomson (MT) charge. Since the MT charge is directly proportional to the atomic forces under a uniform electric field, it is the most relevant charge for force field developments. The MT charge shows good stability with respect to different choices of the basis set. In addition, the MT charge can be easily calculated even at post-Hartree-Fock levels of theory. With the MT charge, it is shown that for a planar water dimer, the charge transfer from the proton acceptor to the proton donor is about -0.052 e. While both planar hydrated cations and anions show signs of charge transfer, anions show a much more significant charge transfer to the hydration water than the corresponding cations. It might be important to explicitly model the ion charge transfer to water in a force field at least for the anions.

References

Jun 6, 2008·The Journal of Chemical Physics·Rustam Z KhaliullinMartin Head-Gordon
Dec 17, 2008·Chemistry : a European Journal·Rustam Z KhaliullinMartin Head-Gordon
Nov 12, 2013·Journal of Chemical Theory and Computation·Gerald Knizia
Aug 12, 2014·Journal of Chemical Theory and Computation·Tomasz Janowski
Jul 28, 2016·The Journal of Physical Chemistry. B·Jicun Li, Feng Wang

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Citations

Nov 4, 2017·The Journal of Chemical Physics·Jean-Philip Piquemal, Kenneth D Jordan
Jan 23, 2022·Environmental Science and Pollution Research International·Huajian YuPeipei Meng

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Methods Mentioned

BETA
NMR

Software Mentioned

GAMESS

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