Improving ab initio infrared spectra of glucose-water complexes by considering explicit intermolecular hydrogen bonds

Teppei Suzuki, Takayuki Sota

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Using DFT with B3LYP functional and Onsager's reaction field model, optimized geometries of glucose molecules hydrogen bonding to n water molecules were obtained. When eight or nine water molecules were taken into account, the numbers of glucose-water intermolecular hydrogen bonds were roughly consistent with the results of CPMD simulations.

Original languageEnglish
Pages (from-to)10133-10137
Number of pages5
JournalJournal of Chemical Physics
Volume119
Issue number19
DOIs
Publication statusPublished - 2003 Nov 15

ASJC Scopus subject areas

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

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