Structural investigation of liquid formic acid by neutron diffraction. II: Isotopic substitution for DCOO[H/D]

Imre Bakó, Gábor Schubert, Tünde Megyes, Gábor Pálinkás, Geoffrey I. Swan, John Dore, Marie Claire Bellisent-Funel

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

New measurements of neutron diffraction data for four samples involving H/D isotopic substitution on the hydroxyl hydrogen of liquid formic acid at 20°C are reported. The results are combined with earlier measurements on [H/D]COOD to provide a full range of data. The determination of molecular conformation and bond-lengths has been made with a partial form-factor formalism and also using the "Monte Carlo determination of g(r)" technique. The partial real-space correlation functions, RR, RH and HH are evaluated in each case and compared with existing computer simulations. The results confirm the strongly hydrogen-bonded nature of the liquid, but show that current molecular dynamics predictions based on transferable potentials do not give a very good representation of the structure. The observations provide a basis for a more detailed investigation and work is currently in progress. Ab initio quantum chemical calculations showed that the non-planar configuration suggested by Bertagnolli et al. [Ber. Bunsen. Phys. Chem. 88 (1984) 977; Ber. Bunsen. Phys. Chem. 89 (1985) 500], is very unlikely both for formic acid dimers and monomers.

Original languageEnglish
Pages (from-to)241-251
Number of pages11
JournalChemical Physics
Volume306
Issue number1-3
DOIs
Publication statusPublished - Nov 15 2004

Keywords

  • Formic acid
  • Liquid structure
  • Neutron diffraction

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Structural investigation of liquid formic acid by neutron diffraction. II: Isotopic substitution for DCOO[H/D]'. Together they form a unique fingerprint.

  • Cite this