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 |
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ページ(範囲) | 705-712 |
ページ数 | 8 |
ジャーナル | Molecular Physics |
巻 | 90 |
号 | 5 |
DOI | |
出版ステータス | Published - 1997 4月 1 |
ASJC Scopus subject areas
- 生物理学
- 分子生物学
- 凝縮系物理学
- 物理化学および理論化学