Dimerization of CO2 at high pressure and temperature

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

doi:10.1002/cphc.200400618

Dimerization of CO₂ at high pressure and temperature

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

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

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 language	English
Pages (from-to)	1752-1756
Number of pages	5
Journal	ChemPhysChem
Volume	6
Issue number	9
DOIs	https://doi.org/10.1002/cphc.200400618
State	Published - Sep 5 2005
Externally published	Yes

Keywords

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

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10.1002/cphc.200400618

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title = "Dimerization of CO2 at high pressure and temperature",

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.",

keywords = "Carbon dioxide, Density functional calculations, High-pressure chemistry, High-temperature chemistry, Molecular dynamics",

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AU - Chiarotti, Guido L.

AU - Rousseau, Roger

AU - Scandolo, Sandro

AU - Tosatti, Erio

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AB - (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.

KW - Carbon dioxide

KW - Density functional calculations

KW - High-pressure chemistry

KW - High-temperature chemistry

KW - Molecular dynamics

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Dimerization of CO₂ at high pressure and temperature

Abstract

Keywords

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