論文

査読有り
2009年8月

An Accurate Calculation of Electronic Contribution to Static Permittivity Tensor for Organic Molecular Crystals on the Basis of the Charge Response Kernel Theory

JOURNAL OF PHYSICAL CHEMISTRY A
  • Jun'ya Tsutsumi
  • ,
  • Hiroyuki Yoshida
  • ,
  • Richard Murdey
  • ,
  • Shigeki Kato
  • ,
  • Naoki Sato

113
32
開始ページ
9207
終了ページ
9212
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1021/jp903420w
出版者・発行元
AMER CHEMICAL SOC

We have developed a new method to calculate the static permittivity tensors of organic molecular crystals by applying the charge response kernel theory (Morita, A.; Kato, S. J. Am. Chem. Soc. 1997, 119, 4021) in which all the parameters were obtained with the density functional theory. The accuracy together with the requirements of the computation was discussed in terms of positions of the charge response sites and choice of a basis set. The calculated permittivities of typical organic compounds turned out to agree with the experimentally obtained values in the deviation of about 7% when a reasonable computational cost was maintained.

リンク情報
DOI
https://doi.org/10.1021/jp903420w
J-GLOBAL
https://jglobal.jst.go.jp/detail?JGLOBAL_ID=200902248150597602
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/19618912
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000268660900021&DestApp=WOS_CPL
ID情報
  • DOI : 10.1021/jp903420w
  • ISSN : 1089-5639
  • J-Global ID : 200902248150597602
  • PubMed ID : 19618912
  • Web of Science ID : WOS:000268660900021

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