Revised intermolecular potential with parameters depending on partial atomic charges for aromatic molecular systems

R. Yokoi, T. Nishikawa

研究成果: Article査読

9 被引用数 (Scopus)

抄録

The practicablity and precision of the intermolecular potential was improved within the frame of an atom-atom approximation using 6-exp-1 type isotropic interatomic potentials without additional parameters. The improvement involves making the van der Waals parameters functions of the partial charges on constituent atoms supplement the classification of the parameter set, depending on atom type. The validity of the potential was confirmed with respect to crystal structures of polyacene (i.e., benzene, naphthalene, anthracene and tetracene) by molecular dynamics simulations.

本文言語English
ページ(範囲)705-712
ページ数8
ジャーナルMolecular Physics
90
5
DOI
出版ステータスPublished - 1997 4 1

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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