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

K. Yokoi, T. Nishikawa

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)705-711
Number of pages7
JournalMolecular Physics
Volume90
Issue number5
Publication statusPublished - 1997 Apr 10

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Molecular Dynamics Simulation
Benzene
Atoms
atoms
supplements
anthracene
naphthalene
Molecular dynamics
Crystal structure
benzene
molecular dynamics
crystal structure
naphthacene
Computer simulation
approximation
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Revised intermolecular potential with parameters depending on partial atomic charges for aromatic molecular systems. / Yokoi, K.; Nishikawa, T.

In: Molecular Physics, Vol. 90, No. 5, 10.04.1997, p. 705-711.

Research output: Contribution to journalArticle

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