High-Accuracy Theoretical Study on the Thermochemistry of Several Formaldehyde Derivatives

被引：19

作者：

Nagy, Balazs ^{[1
,2
]}

Csontos, Jozsef ^{[2
]}

Kallay, Mihaly ^{[2
]}

Tasi, Gyula ^{[1
]}

机构：

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

[2] Budapest Univ Technol & Econ, Dept Phys Chem & Mat Sci, H-1521 Budapest, Hungary

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2010年 / 114卷 / 50期

基金：

匈牙利科学研究基金会; 欧洲研究理事会;

关键词：

SET MODEL CHEMISTRY; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; FULL CCSDT MODEL; AB-INITIO; FREE-RADICALS; MICROWAVE-SPECTRUM; INFRARED-SPECTRUM; 2ND DERIVATIVES; TOTAL ENERGIES;

D O I：

10.1021/jp1085203

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：

In the case of several formaldehyde derivatives, with importance in atmospheric and combustion chemistry, the currently available thermochemical values suffer from considerably large uncertainties. In this study a high-accuracy theoretical model chemistry has been used to provide accurate thermochemical data including heats of formation at 0 and 298 K and standard molar entropies at 298 K for CF2O, FCO, HFCO, HClCO, FClCO, HOCO, and NH2CO. For most of the thermochemical quantities studied here, this investigation delivers the best available estimate.

引用

页码：13213 / 13221

页数：9

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