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Dimerization of CO 2 at High Pressure and Temperature

2005; Wiley; Volume: 6; Issue: 9 Linguagem: Inglês

10.1002/cphc.200400618

1439-7641

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

Catalysis and Oxidation Reactions

ChemPhysChemVolume 6, Issue 9 p. 1752-1756 Communication Dimerization of CO2 at High Pressure and Temperature Francesco Tassone Dr., Francesco Tassone Dr. International School For Advanced Studies (ISAS/SISSA), Via Beirut 4, 34014 Trieste, Italy, Fax: (+39) 040-2240354Search for more papers by this authorGuido L. Chiarotti Prof. Dr., Guido L. Chiarotti Prof. Dr. International School For Advanced Studies (ISAS/SISSA), Via Beirut 4, 34014 Trieste, Italy, Fax: (+39) 040-2240354Search for more papers by this authorRoger Rousseau Prof. Dr., Roger Rousseau Prof. Dr. International School For Advanced Studies (ISAS/SISSA), Via Beirut 4, 34014 Trieste, Italy, Fax: (+39) 040-2240354Search for more papers by this authorSandro Scandolo Prof. Dr., Sandro Scandolo Prof. Dr. The Abdus Salam International Center for Theoretical Physics (ICTP), Strada Costiera 11, 34014 Trieste, Italy INFM/Democritos National Simulation Center, Via Beirut 4, 34014 Trieste, ItalySearch for more papers by this authorErio Tosatti Prof. Dr., Erio Tosatti Prof. Dr. [email protected] International School For Advanced Studies (ISAS/SISSA), Via Beirut 4, 34014 Trieste, Italy, Fax: (+39) 040-2240354 The Abdus Salam International Center for Theoretical Physics (ICTP), Strada Costiera 11, 34014 Trieste, Italy INFM/Democritos National Simulation Center, Via Beirut 4, 34014 Trieste, ItalySearch for more papers by this author Francesco Tassone Dr., Francesco Tassone Dr. International School For Advanced Studies (ISAS/SISSA), Via Beirut 4, 34014 Trieste, Italy, Fax: (+39) 040-2240354Search for more papers by this authorGuido L. Chiarotti Prof. Dr., Guido L. Chiarotti Prof. Dr. International School For Advanced Studies (ISAS/SISSA), Via Beirut 4, 34014 Trieste, Italy, Fax: (+39) 040-2240354Search for more papers by this authorRoger Rousseau Prof. Dr., Roger Rousseau Prof. Dr. International School For Advanced Studies (ISAS/SISSA), Via Beirut 4, 34014 Trieste, Italy, Fax: (+39) 040-2240354Search for more papers by this authorSandro Scandolo Prof. Dr., Sandro Scandolo Prof. Dr. The Abdus Salam International Center for Theoretical Physics (ICTP), Strada Costiera 11, 34014 Trieste, Italy INFM/Democritos National Simulation Center, Via Beirut 4, 34014 Trieste, ItalySearch for more papers by this authorErio Tosatti Prof. Dr., Erio Tosatti Prof. Dr. [email protected] International School For Advanced Studies (ISAS/SISSA), Via Beirut 4, 34014 Trieste, Italy, Fax: (+39) 040-2240354 The Abdus Salam International Center for Theoretical Physics (ICTP), Strada Costiera 11, 34014 Trieste, Italy INFM/Democritos National Simulation Center, Via Beirut 4, 34014 Trieste, ItalySearch for more papers by this author First published: 05 September 2005 https://doi.org/10.1002/cphc.200400618Citations: 20Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onEmailFacebookTwitterLinkedInRedditWechat Graphical 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. References 1R. J. Hemley, Annu. Rev. Phys. Chem. 2000, 51, 763. 2P. Focher, G. L. Chiarotti, M. Bernasconi, E. Tosatti, M. Parrinello, Europhys. Lett. 1994, 36, 345. 3R. Car, M. Parrinello, Phys. Rev. Lett. 1985, 55, 2471. 4M. Parrinello, A. Rahman, Phys. Rev. Lett. 1990, 65, 1196. 5V. Iota, C. S. Yoo, H. Cynn, Science 1999, 283, 150. 6S. Serra, C. Cavazzoni, G. L. Chiarotti, S. Scandolo, E. Tosatti, Science 1999, 284, 788. 7C. S. Yoo, H. Cynn, F. Gygi, G. Gali, V. Iota, M. Nicol, S. Carlson, D. Haussermann, C. 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