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• W2034002390 abstract "Dipole polarizabilities of a series of ions in aqueous solutions are computed from first-principles. The procedure is based on the study of the linear response of the maximally localized Wannier functions to an applied external field, within density functional theory. For most monoatomic cations (Li documentclass[12pt]{minimal}begin{document}$^+$end{document}+, Na documentclass[12pt]{minimal}begin{document}$^+$end{document}+, K documentclass[12pt]{minimal}begin{document}$^+$end{document}+, Rb documentclass[12pt]{minimal}begin{document}$^+$end{document}+, Mg documentclass[12pt]{minimal}begin{document}$^{2+}$end{document}2+, Ca documentclass[12pt]{minimal}begin{document}$^{2+}$end{document}2+ and Sr documentclass[12pt]{minimal}begin{document}$^{2+}$end{document}2+) the computed polarizabilities are the same as in the gas phase. For Cs documentclass[12pt]{minimal}begin{document}$^+$end{document}+ and a series of anions (F documentclass[12pt]{minimal}begin{document}$^-$end{document}−, Cl documentclass[12pt]{minimal}begin{document}$^-$end{document}−, Br documentclass[12pt]{minimal}begin{document}$^-$end{document}− and I documentclass[12pt]{minimal}begin{document}$^-$end{document}−), environmental effects are observed, which reduce the polarizabilities in aqueous solutions with respect to their gas phase values. The polarizabilities of H documentclass[12pt]{minimal}begin{document}$^+_{rm (aq)}$end{document}( aq )+, OH documentclass[12pt]{minimal}begin{document}$^-_{rm (aq)}$end{document}( aq )− have also been determined along an ab initio molecular dynamics simulation. We observe that the polarizability of a molecule instantaneously switches upon proton transfer events. Finally, we also computed the polarizability tensor in the case of a strongly anisotropic molecular ion, UO documentclass[12pt]{minimal}begin{document}$_2^{2+}$end{document}22+. The results of these calculations will be useful in building interaction potentials that include polarization effects." @default.
• W2034002390 created "2016-06-24" @default.
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• W2034002390 date "2011-01-07" @default.
• W2034002390 modified "2023-10-01" @default.
• W2034002390 title "Ions in solutions: Determining their polarizabilities from first-principles" @default.
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• W2034002390 cites W1576668315 @default.
• W2034002390 cites W1964157716 @default.
• W2034002390 cites W1966165119 @default.
• W2034002390 cites W1966867657 @default.
• W2034002390 cites W1972445349 @default.
• W2034002390 cites W1977200648 @default.
• W2034002390 cites W1981368803 @default.
• W2034002390 cites W1982200982 @default.
• W2034002390 cites W1982952953 @default.
• W2034002390 cites W1983488972 @default.
• W2034002390 cites W1984606547 @default.
• W2034002390 cites W1986961755 @default.
• W2034002390 cites W1989060947 @default.
• W2034002390 cites W1991414715 @default.
• W2034002390 cites W1995270081 @default.
• W2034002390 cites W1997854365 @default.
• W2034002390 cites W1998524463 @default.
• W2034002390 cites W1999171546 @default.
• W2034002390 cites W1999636925 @default.
• W2034002390 cites W2000770615 @default.
• W2034002390 cites W2001069120 @default.
• W2034002390 cites W2003157811 @default.
• W2034002390 cites W2005056482 @default.
• W2034002390 cites W2006222547 @default.
• W2034002390 cites W2008672328 @default.
• W2034002390 cites W2009356898 @default.
• W2034002390 cites W2011151781 @default.
• W2034002390 cites W2011314414 @default.
• W2034002390 cites W2012214628 @default.
• W2034002390 cites W2014166972 @default.
• W2034002390 cites W2015561435 @default.
• W2034002390 cites W2015564053 @default.
• W2034002390 cites W2019549528 @default.
• W2034002390 cites W2021558772 @default.
• W2034002390 cites W2023271753 @default.
• W2034002390 cites W2031674868 @default.
• W2034002390 cites W2031921016 @default.
• W2034002390 cites W2033302151 @default.
• W2034002390 cites W2035701499 @default.
• W2034002390 cites W2039052363 @default.
• W2034002390 cites W2041207962 @default.
• W2034002390 cites W2043341072 @default.
• W2034002390 cites W2045596260 @default.
• W2034002390 cites W2046001409 @default.
• W2034002390 cites W2049475242 @default.
• W2034002390 cites W2049567919 @default.
• W2034002390 cites W2052737939 @default.
• W2034002390 cites W2054225720 @default.
• W2034002390 cites W2059021650 @default.
• W2034002390 cites W2059838064 @default.
• W2034002390 cites W2061026162 @default.
• W2034002390 cites W2063463062 @default.
• W2034002390 cites W2066535961 @default.
• W2034002390 cites W2067140406 @default.
• W2034002390 cites W2067639646 @default.
• W2034002390 cites W2071441048 @default.
• W2034002390 cites W2072430635 @default.
• W2034002390 cites W2074950413 @default.
• W2034002390 cites W2075320109 @default.
• W2034002390 cites W2077251768 @default.
• W2034002390 cites W2081893553 @default.
• W2034002390 cites W2081899162 @default.
• W2034002390 cites W2084628727 @default.
• W2034002390 cites W2085859531 @default.
• W2034002390 cites W2086957099 @default.
• W2034002390 cites W2087805423 @default.
• W2034002390 cites W2089306664 @default.
• W2034002390 cites W2089921368 @default.
• W2034002390 cites W2091610243 @default.
• W2034002390 cites W2093293093 @default.
• W2034002390 cites W2093299765 @default.
• W2034002390 cites W2099783677 @default.
• W2034002390 cites W2104620009 @default.
• W2034002390 cites W2113236263 @default.
• W2034002390 cites W2116223045 @default.
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• W2034002390 doi "https://doi.org/10.1063/1.3518101" @default.
• W2034002390 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21219011" @default.
• W2034002390 hasPublicationYear "2011" @default.
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