Short-range contributions to the polarization of cations

Carmen Domene Nunez; Patrick W. Fowler; Paul A. Madden; Jijun Xu; Richard J. Wheatley; Mark Wilson

doi:10.1021/jp004173m

Short-range contributions to the polarization of cations

Carmen Domene Nunez, Patrick W. Fowler, Paul A. Madden, Jijun Xu, Richard J. Wheatley, Mark Wilson

Department of Chemistry

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26 Citations (SciVal)

Abstract

Charge-overlap cluster calculations [Wheatley, R. J. Chem. Phys. Lett. 1998, 294, 487], in which the electronic structure of a central ion is modified self-consistently by the frozen densities of its neighbors, are used to model induced dipoles in the condensed-phase alkali metal halides. Two distinct effects of overlap are identified: exchange-repulsion and Coulomb corrections. For anions, both substantially reduce the dipole from its asymptotic value; for cations, the two short-range effects are opposed, producing small net short-range corrections of different sign for different alkali metal cations.

Original language	English
Pages (from-to)	4136-4142
Number of pages	7
Journal	The Journal of Physical Chemistry A
Volume	105
Issue number	16
DOIs	https://doi.org/10.1021/jp004173m
Publication status	Published - 1 Apr 2001

Keywords

IONIC SYSTEMS, AB-INITIO, QUADRUPOLE POLARIZATION, INTERIONIC INTERACTIONS, DIPOLE POLARIZABILITY, CRYSTAL-STRUCTURE, OVERLAP MODEL, FLUORIDE-ION, ALKALI, DYNAMICS

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title = "Short-range contributions to the polarization of cations",

abstract = "Charge-overlap cluster calculations [Wheatley, R. J. Chem. Phys. Lett. 1998, 294, 487], in which the electronic structure of a central ion is modified self-consistently by the frozen densities of its neighbors, are used to model induced dipoles in the condensed-phase alkali metal halides. Two distinct effects of overlap are identified: exchange-repulsion and Coulomb corrections. For anions, both substantially reduce the dipole from its asymptotic value; for cations, the two short-range effects are opposed, producing small net short-range corrections of different sign for different alkali metal cations. ",

keywords = "IONIC SYSTEMS, AB-INITIO, QUADRUPOLE POLARIZATION, INTERIONIC INTERACTIONS, DIPOLE POLARIZABILITY, CRYSTAL-STRUCTURE, OVERLAP MODEL, FLUORIDE-ION, ALKALI, DYNAMICS",

author = "{Domene Nunez}, Carmen and Fowler, {Patrick W.} and Madden, {Paul A.} and Jijun Xu and Wheatley, {Richard J.} and Mark Wilson",

year = "2001",

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doi = "10.1021/jp004173m",

language = "English",

volume = "105",

pages = "4136--4142",

journal = "The Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

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TY - JOUR

T1 - Short-range contributions to the polarization of cations

AU - Domene Nunez, Carmen

AU - Fowler, Patrick W.

AU - Madden, Paul A.

AU - Xu, Jijun

AU - Wheatley, Richard J.

AU - Wilson, Mark

PY - 2001/4/1

Y1 - 2001/4/1

N2 - Charge-overlap cluster calculations [Wheatley, R. J. Chem. Phys. Lett. 1998, 294, 487], in which the electronic structure of a central ion is modified self-consistently by the frozen densities of its neighbors, are used to model induced dipoles in the condensed-phase alkali metal halides. Two distinct effects of overlap are identified: exchange-repulsion and Coulomb corrections. For anions, both substantially reduce the dipole from its asymptotic value; for cations, the two short-range effects are opposed, producing small net short-range corrections of different sign for different alkali metal cations.

AB - Charge-overlap cluster calculations [Wheatley, R. J. Chem. Phys. Lett. 1998, 294, 487], in which the electronic structure of a central ion is modified self-consistently by the frozen densities of its neighbors, are used to model induced dipoles in the condensed-phase alkali metal halides. Two distinct effects of overlap are identified: exchange-repulsion and Coulomb corrections. For anions, both substantially reduce the dipole from its asymptotic value; for cations, the two short-range effects are opposed, producing small net short-range corrections of different sign for different alkali metal cations.

KW - IONIC SYSTEMS, AB-INITIO, QUADRUPOLE POLARIZATION, INTERIONIC INTERACTIONS, DIPOLE POLARIZABILITY, CRYSTAL-STRUCTURE, OVERLAP MODEL, FLUORIDE-ION, ALKALI, DYNAMICS

UR - http://dx.doi.org/10.1021/jp004173m

U2 - 10.1021/jp004173m

DO - 10.1021/jp004173m

M3 - Article

SN - 1089-5639

VL - 105

SP - 4136

EP - 4142

JO - The Journal of Physical Chemistry A

JF - The Journal of Physical Chemistry A

IS - 16

ER -

Short-range contributions to the polarization of cations

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