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

Masae Takahashi, Yoshiyuki Kawazoe, Yoichi Ishikawa, Hiromasa Ito

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)211-217
Number of pages7
JournalChemical Physics Letters
Volume479
Issue number4-6
DOIs
Publication statusPublished - 2009 Sep 17

ASJC Scopus subject areas

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

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