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

64 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

All Science Journal Classification (ASJC) codes

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

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