Cation electric field is related to hydration energy

The Journal of Chemical Physics
Daniel M Chipman, Feiwu Chen

Abstract

Electronic structure calculations on ions that use dielectric continuum theory to mimic solvent around the bare ionic solutes are often prone to make large errors in the hydration energies. It is found for cations that much of the error can be accounted for by a simple linear correlation with the maximum value found anywhere on the dielectric cavity surface of the solute potential or, even better, the outgoing normal electric field, thus mirroring analogous results previously obtained for anions. This correlation allows for significantly improved estimates of cation hydration energies while still retaining cavities of physically reasonable size in determination of the bulk dielectric contributions.

References

Feb 19, 2002·Chemical Reviews·Christopher J. Cramer, Donald G. Truhlar
Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi

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Citations

Dec 12, 2012·Journal of the American Chemical Society·Chern-Hooi LimCharles B Musgrave
Jun 21, 2006·The Journal of Chemical Physics·Daniel M Chipman
Apr 4, 2015·Inorganic Chemistry·Sinisa VukovicVyacheslav S Bryantsev
Jan 14, 2014·Journal of Chemical Theory and Computation·Anna Pomogaeva, Daniel M Chipman
Nov 12, 2013·Journal of Chemical Theory and Computation·Mayuri GuptaHallvard F Svendsen
Nov 17, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Congming ZouJunjun Liu
Jul 8, 2010·Acta Crystallographica. Section D, Biological Crystallography·Grzegorz BujaczAnna Bujacz
Sep 2, 2009·The Journal of Physical Chemistry. a·Chun-Shan ZuoYun-Dong Wu
Jul 24, 2008·The Journal of Physical Chemistry. B·Vyacheslav S BryantsevWilliam A Goddard
Dec 13, 2011·Journal of Chemical Theory and Computation·Anna Pomogaeva, Daniel M Chipman
Dec 16, 2016·The Journal of Physical Chemistry. B·Natalia M SilvaJosefredo R Pliego
Nov 27, 2021·Physical Chemistry Chemical Physics : PCCP·Virgínia C Rufino, Josefredo R Pliego

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