Dimerization of CO2 at high pressure and temperature

Francesco Tassone, Guido L. Chiarotti, Roger Rousseau, Sandro Scandolo, Erio Tosatti

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

(Figure Presented) Two's company: Constant-pressure ab initio molecular dynamics simulations reveal the reaction of two CO2 molecules to form the metastable C2O4 species (see picture) in high-temperature (4000 K) and high-pressure (≥ 20 GPa) liquid CO2. The dimer exhibits a unique Raman-active vibrational mode, which is characteristic for this molecule and consistent with experimental observations.

Original languageEnglish
Pages (from-to)1752-1756
Number of pages5
JournalChemPhysChem
Volume6
Issue number9
DOIs
Publication statusPublished - Sep 5 2005

Keywords

  • Carbon dioxide
  • Density functional calculations
  • High-pressure chemistry
  • High-temperature chemistry
  • Molecular dynamics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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    Tassone, F., Chiarotti, G. L., Rousseau, R., Scandolo, S., & Tosatti, E. (2005). Dimerization of CO2 at high pressure and temperature. ChemPhysChem, 6(9), 1752-1756. https://doi.org/10.1002/cphc.200400618