Short-range contributions to the polarization of cations

Carmen Domene; PW Fowler; PA Madden; JJ Xu; RJ Wheatley; M Wilson

doi:10.1021/jp004173m

Short-range contributions to the polarization of cations

Carmen Domene
, PW Fowler^*
, PA Madden
, JJ Xu
, RJ Wheatley
, M Wilson

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

26 Citations (Scopus)

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	JOURNAL OF PHYSICAL CHEMISTRY A
Volume	105
Issue number	16
DOIs	https://doi.org/10.1021/jp004173m
Publication status	Published - 26 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.",

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author = "Carmen Domene and PW Fowler and PA Madden and JJ Xu and RJ Wheatley and M Wilson",

year = "2001",

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doi = "10.1021/jp004173m",

language = "English",

volume = "105",

pages = "4136--4142",

journal = "JOURNAL OF PHYSICAL CHEMISTRY A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "16",

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TY - JOUR

T1 - Short-range contributions to the polarization of cations

AU - Domene, Carmen

AU - Fowler, PW

AU - Madden, PA

AU - Xu, JJ

AU - Wheatley, RJ

AU - Wilson, M

PY - 2001/4/26

Y1 - 2001/4/26

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

KW - AB-INITIO

KW - QUADRUPOLE POLARIZATION

KW - INTERIONIC INTERACTIONS

KW - DIPOLE POLARIZABILITY

KW - CRYSTAL-STRUCTURE

KW - OVERLAP MODEL

KW - FLUORIDE-ION

KW - ALKALI

KW - DYNAMICS

U2 - 10.1021/jp004173m

DO - 10.1021/jp004173m

M3 - Article

SN - 1089-5639

VL - 105

SP - 4136

EP - 4142

JO - JOURNAL OF PHYSICAL CHEMISTRY A

JF - JOURNAL OF PHYSICAL CHEMISTRY A

IS - 16

ER -

Short-range contributions to the polarization of cations

Abstract

Keywords

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