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
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- 巻
- 113
- 号
- 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
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- 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
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- DOI : 10.1021/jp903420w
- ISSN : 1089-5639
- J-Global ID : 200902248150597602
- PubMed ID : 19618912
- Web of Science ID : WOS:000268660900021