Dimerization of CO2 at high pressure and temperature

被引：19

作者：

Tassone, F

Chiarotti, GL

Rousseau, R

Scandolo, S

Tosatti, E

机构：

[1] SISSA, ISAS, I-34014 Trieste, Italy

[2] Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy

[3] INFM Democritos Natl Simulat Ctr, I-34014 Trieste, Italy

来源：

CHEMPHYSCHEM | 2005年 / 6卷 / 09期

关键词：

carbon dioxide; density functional calculations; high-pressure chemistry; high-temperature chemistry; molecular dynamics;

D O I：

10.1002/cphc.200400618

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

(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. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：1752 / 1756

页数：5

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