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.
Dimerization of CO2 at high pressure and temperature / Tassone, F.; Chiarotti, G. L.; Rousseau, R.; Scandolo, S.; Tosatti, E.. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - 6:9(2005), pp. 1752-1756. [10.1002/cphc.200400618]
Dimerization of CO2 at high pressure and temperature
Tosatti, E.
2005-01-01
Abstract
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.File in questo prodotto:
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