Molecular dynamics simulation with the charge response kernel: Diffusion dynamics of pyrazine and pyrazinyl radical in methanol

Akihiro Morita, Shigeki Kato

研究成果: Article査読

71 被引用数 (Scopus)

抄録

The present study involves two themes. The first is to incorporate the charge response kernel (∂Qa/∂Vb) into the molecular dynamics simulation, where Qa denotes the partial charge at the site a and Vb the electrostatic potential at the site b. The response kernel was ab initio calculated in our previous study [A. Monta and S. Kato, J. Am. Chem. Soc. 119, 4021 (1997)], and it provides a useful way to describe the polarization effect in solution, with several advantages discussed in Sec. I. The second theme is to elucidate the anomalously slow diffusion of some aromatic radicals using the above procedure. It demonstrated that the difference in the polarization effect of pyrazinyl radical (product of hydrogen abstraction) and pyrazine (parent) manifests itself in the diffusion coefficients. The analysis of the frictional force revealed the different dynamics of diffusion.

本文言語English
ページ(範囲)6809-6818
ページ数10
ジャーナルJournal of Chemical Physics
108
16
DOI
出版ステータスPublished - 1998 4月 22
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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