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

Akihiro Morita, Shigeki Kato

Research output: Contribution to journalArticlepeer-review

67 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)6809-6818
Number of pages10
JournalJournal of Chemical Physics
Volume108
Issue number16
DOIs
Publication statusPublished - 1998 Apr 22
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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