論文

査読有り 筆頭著者 責任著者
2009年9月

Interpretation of temperature-dependent low frequency vibrational spectrum of solid-state benzoic acid dimer

CHEMICAL PHYSICS LETTERS
  • Masae Takahashi
  • ,
  • Yoshiyuki Kawazoe
  • ,
  • Yoichi Ishikawa
  • ,
  • Hiromasa Ito

479
4-6
開始ページ
211
終了ページ
217
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1016/j.cplett.2009.08.017
出版者・発行元
ELSEVIER SCIENCE BV

Temperature-dependent low frequency vibrational absorption spectrum of solid-state benzoic acid dimer has been interpreted, using ab initio method at the MP2 level, density-functional-theory (DFT) calculations done by different DFT functionals (PBE, B3LYP, and MPWB1K) including the anharmonic potential, and DFT-based periodic wave function calculations. The assignment is successful by assuming that the vibrational absorption signals at room temperature are from dimer molecules under packing force by neighboring molecules in crystal and that those at low temperature are from intralayer tetramers connected by weak hydrogen bond and/or a periodic order form via hydrogen-bonded network. (c) 2009 Elsevier B.V. All rights reserved.

リンク情報
DOI
https://doi.org/10.1016/j.cplett.2009.08.017
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000269724100007&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/j.cplett.2009.08.017
  • ISSN : 0009-2614
  • eISSN : 1873-4448
  • Web of Science ID : WOS:000269724100007

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