Ab initio molar volumes and Gaussian radii

The Journal of Physical Chemistry. a
Drew F Parsons, Barry W Ninham

Abstract

Ab initio molar volumes are calculated and used to derive radii for ions and neutral molecules using a spatially diffuse model of the electron distribution with Gaussian spread. The Gaussian radii obtained can be used for computation of nonelectrostatic ion-ion dispersion forces that underlie Hofmeister specific ion effects. Equivalent hard-sphere radii are also derived, and these are in reasonable agreement with crystalline ionic radii. The Born electrostatic self-energy is derived for a Gaussian model of the electronic charge distribution. It is shown that the ionic volumes used in electrostatic calculations of strongly hydrated cosmotropic ions ought best to include the first hydration shell. Ionic volumes for weakly hydrated chaotropic metal cations should exclude electron overlap (in electrostatic calculations). Spherical radii are calculated as well as nonisotropic ellipsoidal radii for nonspherical ions, via their nonisotropic static polarizability tensors.

References

Sep 1, 1995·Physical Review. a·J X Lu, W H Marlow
Sep 14, 2000·Journal of Chromatography. B, Biomedical Sciences and Applications·S OláhM Boldizsár
Mar 17, 2001·Science·P L GeisslerM Parrinello
Jun 28, 2002·Nature·Mark E TuckermanMichele Parrinello
Jan 25, 2003·Science·William H RobertsonMark A Johnson
May 5, 2004·Proceedings of the National Academy of Sciences of the United States of America·D AsthagiriMaria A Gomez
Aug 13, 2005·The Journal of Chemical Physics·Sergei Izvekov, Gregory A Voth
Jan 28, 2006·The Journal of Chemical Physics·Ivan S LimPeter Schwerdtfeger
Apr 13, 2006·Chemical Reviews·Pavel Jungwirth, Douglas J Tobias
Dec 22, 2006·The Journal of Physical Chemistry. B·Jie ChengA J Colussi
Apr 19, 2007·The Journal of Physical Chemistry. a·Christopher D CappaRichard J Saykally

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Citations

Jan 19, 2012·Chemical Reviews·Pierandrea Lo Nostro, Barry W Ninham
Jun 16, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Jayanta M BorahBarry W Ninham
Jun 23, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Mathias BoströmMaura Monduzzi
Aug 13, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Andrea SalisMaura Monduzzi
Sep 29, 2011·The Journal of Chemical Physics·Martin R WardAndrew J Alexander
Jan 19, 2010·The Journal of Chemical Physics·David M Rogers, Thomas L Beck
Feb 9, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Atefeh KhoshnoodAbbas Firoozabadi
Oct 10, 2015·Science·Carlos A Silvera BatistaNicholas A Kotov
Apr 17, 2010·Journal of the American Chemical Society·Pierandrea Lo NostroPiero Baglioni
May 17, 2014·Langmuir : the ACS Journal of Surfaces and Colloids·Boris Lukanov, Abbas Firoozabadi
Aug 2, 2017·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Domenica MarabelloMaria Paola Sassi
Oct 11, 2019·Angewandte Chemie·Nitesh MittalL Daniel Söderberg
Jun 15, 2011·Physical Chemistry Chemical Physics : PCCP·Drew F ParsonsBarry W Ninham
Jan 19, 2012·Physical Chemistry Chemical Physics : PCCP·Luca MeddaEdmond Magner
Apr 1, 2019·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Domenica MarabelloCarlo Canepa
Jun 17, 2018·The Journal of Chemical Physics·Virginia MazziniVincent S J Craig
Sep 25, 2019·Physical Chemistry Chemical Physics : PCCP·Johannes FiedlerMathias Boström
Nov 6, 2018·The Journal of Chemical Physics·Jyoti P MahalikRajeev Kumar
Oct 15, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Priyadarshini ThiyamMathias Boström
Feb 2, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Drew F Parsons, Barry W Ninham
May 21, 2010·The Journal of Physical Chemistry. B·Andrea SalisMaura Monduzzi
Jan 27, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Drew F Parsons, Barry W Ninham
Oct 17, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Andrea SalisMaura Monduzzi
Feb 24, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·D F ParsonsB W Ninham
May 6, 2021·Journal of Colloid and Interface Science·Robert BlackwellAna-Sunčana Smith
Jul 3, 2021·Membranes·Vanesa Viviana Galassi, Natalia Wilke
Jan 20, 2011·The Journal of Physical Chemistry Letters·Mikhael D LeviDoron Aurbach
Sep 3, 2010·Langmuir : the ACS Journal of Surfaces and Colloids·Livia Moreira, Abbas Firoozabadi
Dec 1, 2017·The Journal of Physical Chemistry. a·Johannes FiedlerStefan Y Buhmann
Apr 24, 2018·The Journal of Physical Chemistry. a·Johannes FiedlerStefan Y Buhmann
May 17, 2017·The Journal of Physical Chemistry. a·Tao YangMasahiro Ehara
Nov 4, 2021·Physical Chemistry Chemical Physics : PCCP·Sara S RibeiroJoão C Marcos

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