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Dimerization of CO 2 at High Pressure and Temperature
Author(s) -
Tassone Francesco,
Chiarotti Guido L.,
Rousseau Roger,
Scandolo Sandro,
Tosatti Erio
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400618
Subject(s) - metastability , dimer , raman spectroscopy , molecule , ab initio , high pressure , chemistry , ab initio quantum chemistry methods , chemical physics , molecular dynamics , molecular physics , thermodynamics , materials science , computational chemistry , organic chemistry , physics , optics
Two′s company : Constant‐pressure ab initio molecular dynamics simulations reveal the reaction of two CO 2 molecules to form the metastable C 2 O 4 species (see picture) in high‐temperature (4000 K) and high‐pressure (≥20 GPa) liquid CO 2 . The dimer exhibits a unique Raman‐active vibrational mode, which is characteristic for this molecule and consistent with experimental observations.