An Empirical Method To Calculate Average Molecular Polarizabilities from the Dependence of Effective Atomic Polarizabilities on Net Atomic Charge

Kyoung Tai No, Mu Shik Jhon, Kwang Hwi Cho, Harold A. Scheraga

Research output: Contribution to journalArticle

62 Citations (Scopus)

Abstract

An empirical method for the calculation of average molecular polarizability is introduced. In this method, the effective atomic polarizabilities are described as a function of net atomic charges which are obtained with the modified partial equalization of orbital electronegativity (M-PEOE) method. The effective atomic polarizability is derived with the aid of the Thomas-Fermi model of multiply-charged spherical ions. The calculated polarizabilities agree well with experimental data. Nonbonded potential parameters are also calculated as a function of net atomic charges from the effective atomic polarizabilities.

Original languageEnglish
Pages (from-to)2005-2014
Number of pages10
JournalJournal of the American Chemical Society
Volume115
Issue number5
DOIs
Publication statusPublished - 1993 Mar 1

Fingerprint

Electronegativity
Ions

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

@article{a5254f35e2844146810a29ad5e10017c,
title = "An Empirical Method To Calculate Average Molecular Polarizabilities from the Dependence of Effective Atomic Polarizabilities on Net Atomic Charge",
abstract = "An empirical method for the calculation of average molecular polarizability is introduced. In this method, the effective atomic polarizabilities are described as a function of net atomic charges which are obtained with the modified partial equalization of orbital electronegativity (M-PEOE) method. The effective atomic polarizability is derived with the aid of the Thomas-Fermi model of multiply-charged spherical ions. The calculated polarizabilities agree well with experimental data. Nonbonded potential parameters are also calculated as a function of net atomic charges from the effective atomic polarizabilities.",
author = "No, {Kyoung Tai} and Jhon, {Mu Shik} and Cho, {Kwang Hwi} and Scheraga, {Harold A.}",
year = "1993",
month = "3",
day = "1",
doi = "10.1021/ja00058a056",
language = "English",
volume = "115",
pages = "2005--2014",
journal = "Journal of the American Chemical Society",
issn = "0002-7863",
publisher = "American Chemical Society",
number = "5",

}

An Empirical Method To Calculate Average Molecular Polarizabilities from the Dependence of Effective Atomic Polarizabilities on Net Atomic Charge. / No, Kyoung Tai; Jhon, Mu Shik; Cho, Kwang Hwi; Scheraga, Harold A.

In: Journal of the American Chemical Society, Vol. 115, No. 5, 01.03.1993, p. 2005-2014.

Research output: Contribution to journalArticle

TY - JOUR

T1 - An Empirical Method To Calculate Average Molecular Polarizabilities from the Dependence of Effective Atomic Polarizabilities on Net Atomic Charge

AU - No, Kyoung Tai

AU - Jhon, Mu Shik

AU - Cho, Kwang Hwi

AU - Scheraga, Harold A.

PY - 1993/3/1

Y1 - 1993/3/1

N2 - An empirical method for the calculation of average molecular polarizability is introduced. In this method, the effective atomic polarizabilities are described as a function of net atomic charges which are obtained with the modified partial equalization of orbital electronegativity (M-PEOE) method. The effective atomic polarizability is derived with the aid of the Thomas-Fermi model of multiply-charged spherical ions. The calculated polarizabilities agree well with experimental data. Nonbonded potential parameters are also calculated as a function of net atomic charges from the effective atomic polarizabilities.

AB - An empirical method for the calculation of average molecular polarizability is introduced. In this method, the effective atomic polarizabilities are described as a function of net atomic charges which are obtained with the modified partial equalization of orbital electronegativity (M-PEOE) method. The effective atomic polarizability is derived with the aid of the Thomas-Fermi model of multiply-charged spherical ions. The calculated polarizabilities agree well with experimental data. Nonbonded potential parameters are also calculated as a function of net atomic charges from the effective atomic polarizabilities.

UR - http://www.scopus.com/inward/record.url?scp=0000596576&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000596576&partnerID=8YFLogxK

U2 - 10.1021/ja00058a056

DO - 10.1021/ja00058a056

M3 - Article

AN - SCOPUS:0000596576

VL - 115

SP - 2005

EP - 2014

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 5

ER -