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

doi:10.1021/ja00058a056

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 journal › Article › peer-review

43 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 language	English
Pages (from-to)	2005-2014
Number of pages	10
Journal	Journal of the American Chemical Society
Volume	115
Issue number	5
DOIs	https://doi.org/10.1021/ja00058a056
Publication status	Published - 1993 Mar 1

All Science Journal Classification (ASJC) codes

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

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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.",

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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.

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

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