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\@writefile{toc}{\contentsline {title}{Real space electrostatics for multipoles. III. Dielectric Properties}{1}{}} |
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\@writefile{toc}{\contentsline {abstract}{Abstract}{1}{}} |
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\citation{Wolf99,Zahn02,Kast03,Beckd.A.C._Bi0486381,Ma05,Fennell06} |
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\citation{Wolf99} |
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\citation{Wolf99} |
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\citation{Allen:1989fp} |
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\citation{Neumann:1983mz,Neumann:1983yq,Neumann84,Neumann85} |
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\citation{Horn04} |
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\@writefile{toc}{\contentsline {section}{\numberline {I}Introduction}{2}{}} |
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\newlabel{eq:staticDielectric}{{1}{2}{}{}{}} |
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\newlabel{eq:KirkwoodFactor}{{2}{2}{}{}{}} |
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\@writefile{toc}{\contentsline {section}{\numberline {II}Dielectric constants for real-space electrostatics}{2}{}} |
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\citation{Neumann:1983mz,Neumann:1983yq} |
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\@writefile{lof}{\contentsline {figure}{\numberline {1}{\ignorespaces With the real-space electrostatic methods, the effective dipole tensor, $\mathbf {T}$, governing interactions between molecular dipoles is not the same for charge-charge interactions as for point dipoles.}}{3}{}} |
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\newlabel{fig:stockmayer}{{1}{3}{}{}{}} |
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\citation{Neumann:1983yq} |
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\citation{Zahn02} |
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\citation{Izvekov:2008wo} |
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\citation{Allen:1989fp} |
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\citation{Adams:1980rt,Adams:1981fr,Neumann:1983yq} |
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\citation{Adams:1980rt,Adams:1981fr,Neumann:1983yq} |
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\@writefile{lot}{\contentsline {table}{\numberline {I}{\ignorespaces Expressions for the dielectric correction factor ($A$) for the real-space electrostatic methods in terms of the damping parameter ($\alpha $) and the cutoff radius ($r_c$). The Ewald-Kornfeld result derived in Refs. \rev@citealpnum {Adams:1980rt,Adams:1981fr,Neumann:1983yq} is shown for comparison using the Ewald convergence parameter ($\kappa $) and the real-space cutoff value ($r_c$). }}{5}{}} |
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\newlabel{tab:A}{{I}{5}{}{}{}} |
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\@writefile{toc}{\contentsline {section}{\numberline {III}Boltzman average of the dipole polarization density}{5}{}} |
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\newlabel{eq:fluc}{{23}{6}{}{}{}} |
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\@writefile{toc}{\contentsline {section}{\numberline {IV}Boltzmann average of a quadrupole moment}{6}{}} |
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\newlabel{eq:1}{{25}{6}{}{}{}} |
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\@writefile{toc}{\contentsline {section}{\numberline {V}Relation between quadrupolar polarization and applied field gradient}{8}{}} |
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\newlabel{eq:20}{{32}{8}{}{}{}} |
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\@writefile{toc}{\contentsline {section}{\numberline {VI}The effective dielectric constant of a quadrupolar fluid}{10}{}} |
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\newlabel{eq:31}{{46}{10}{}{}{}} |
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\@writefile{toc}{\appendix } |
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\@writefile{toc}{\contentsline {section}{\numberline {A}Point-multipolar interactions with a spatially-varying electric field}{12}{}} |
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\newlabel{eq:charge}{{A1}{12}{}{}{}} |
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\newlabel{eq:dipole}{{A2}{12}{}{}{}} |
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\newlabel{eq:quadrupole}{{A3}{12}{}{}{}} |
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\citation{Torres-del-Castillo:2006uo} |
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\citation{Smith98} |
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\@writefile{lot}{\contentsline {table}{\numberline {II}{\ignorespaces Potential energy $(U)$, force $(\mathbf {F})$, and torque $(\mathbf {\tau })$ expressions for a multipolar site embedded in an electric field with spatial variations, $\mathbf {E}(\mathbf {r})$. }}{13}{}} |
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\newlabel{tab:UFT}{{II}{13}{}{}{}} |
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\newlabel{eq:matrixCross}{{A10}{13}{}{}{}} |
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\@writefile{toc}{\contentsline {section}{\numberline {B}Gradient of the field due to quadrupolar polarization}{13}{}} |
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\newlabel{singular}{{B}{13}{}{}{}} |
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\newlabel{eq:8}{{B1}{13}{}{}{}} |
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\newlabel{eq:19}{{B12}{15}{}{}{}} |
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\bibdata{dielectricNotes,multipole} |
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\bibcite{Wolf99}{{1}{1999}{{Wolf\ \emph {et~al.}}}{{Wolf, Keblinski, Phillpot,\ and\ Eggebrecht}}} |
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\bibcite{Zahn02}{{2}{2002}{{Zahn, Schilling,\ and\ Kast}}{{}}} |
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\bibcite{Kast03}{{3}{2003}{{Kast, Schmidt,\ and\ Schilling}}{{}}} |
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\bibcite{Beckd.A.C._Bi0486381}{{4}{2005}{{Beck, Armen,\ and\ Daggett}}{{}}} |
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\bibcite{Ma05}{{5}{2005}{{Ma\ and\ Garofalini}}{{}}} |
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\bibcite{Fennell06}{{6}{2006}{{Fennell\ and\ Gezelter}}{{}}} |
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\bibcite{Allen:1989fp}{{7}{1989}{{Allen\ and\ Tildesley}}{{}}} |
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\bibcite{Neumann:1983mz}{{8}{1983}{{Neumann}}{{}}} |
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\bibcite{Neumann:1983yq}{{9}{1983}{{Neumann\ and\ Steinhauser}}{{}}} |
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\bibcite{Neumann84}{{10}{1984}{{Neumann, Steinhauser,\ and\ Pawley}}{{}}} |
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\bibcite{Neumann85}{{11}{1985}{{Neumann}}{{}}} |
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\bibcite{Horn04}{{12}{2004}{{Horn\ \emph {et~al.}}}{{Horn, Swope, Pitera, Madura, Dick, Hura,\ and\ Head-Gordon}}} |
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\bibcite{Izvekov:2008wo}{{13}{2008}{{Izvekov, Swanson,\ and\ Voth}}{{}}} |
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\bibcite{Adams:1980rt}{{14}{1980}{{Adams}}{{}}} |
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\bibcite{Adams:1981fr}{{15}{1981}{{Adams\ and\ Adams}}{{}}} |
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\bibcite{Torres-del-Castillo:2006uo}{{16}{2006}{{Torres~del Castillo\ and\ M\'{e}ndez~Garrido}}{{}}} |
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\bibcite{Smith98}{{17}{1998}{{Smith}}{{}}} |
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\bibstyle{aipnum4-1} |
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\citation{REVTEX41Control} |
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\citation{aip41Control} |
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\@writefile{toc}{\contentsline {section}{\numberline {}References}{16}{}} |
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