The origin of systematic error in the standard enthalpies of formation of hydrocarbons computed via atornization schemes

被引：45

作者：

Tasi, Gyula

Izsak, Robert

Matisz, Gergely

Csaszar, Attila G.

Kallay, Mihaly

Ruscic, Branko

Stanton, John F.

机构：

[1] Univ Szeged, Dept Appl & Environm Chem, H-6720 Szeged, Hungary

[2] Eotvos Lorand Univ, Inst Chem, Lab Mol Spect, H-1518 Budapest, Hungary

[3] Budapest Univ Technol & Econ, Dept Phys Chem, H-1521 Budapest, Hungary

[4] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA

[5] Univ Texas, Dept Chem & Biochem, Inst Theoret Chem, Austin, TX 78712 USA

来源：

CHEMPHYSCHEM | 2006年 / 7卷 / 08期

关键词：

carbon; enthalpy of formation; G2(MP2; SVP); hydrocarbons; thermochemistry;

D O I：

10.1002/cphc.200600224

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：

Update required! The differences between dependable computed and experimental enthalpies of formation of larger hydrocarbons, growing systematically with size, are traced to an about 0.5 kJ mol-1 error in the canonical best estimate of the enthalpy of formation of atomic carbon (see figure). The results obtained in this study call for an update of ΔfH0o(Cgas). (Graph Presented). © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：1664 / 1667

页数：4

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