Dimerization of CO2 at high pressure and temperature

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

Research output: Contribution to journalArticle

14 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

Fingerprint

Dimerization
dimerization
Molecules
Dimers
Molecular dynamics
molecules
vibration mode
dimers
molecular dynamics
Temperature
Computer simulation
Liquids
liquids
Industry
simulation

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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

Dimerization of CO2 at high pressure and temperature. / Tassone, Francesco; Chiarotti, Guido L.; Rousseau, Roger; Scandolo, Sandro; Tosatti, Erio.

In: ChemPhysChem, Vol. 6, No. 9, 05.09.2005, p. 1752-1756.

Research output: Contribution to journalArticle

Tassone, F, Chiarotti, GL, Rousseau, R, Scandolo, S & Tosatti, E 2005, 'Dimerization of CO2 at high pressure and temperature', ChemPhysChem, vol. 6, no. 9, pp. 1752-1756. https://doi.org/10.1002/cphc.200400618
Tassone F, Chiarotti GL, Rousseau R, Scandolo S, Tosatti E. Dimerization of CO2 at high pressure and temperature. ChemPhysChem. 2005 Sep 5;6(9):1752-1756. https://doi.org/10.1002/cphc.200400618
Tassone, Francesco ; Chiarotti, Guido L. ; Rousseau, Roger ; Scandolo, Sandro ; Tosatti, Erio. / Dimerization of CO2 at high pressure and temperature. In: ChemPhysChem. 2005 ; Vol. 6, No. 9. pp. 1752-1756.
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