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

共 116 条

[1]

[Almlof J. Pew Forum on Religion and Public Life Pew Forum on Religion and Public Life], 2012, MOLECULE

[2]

AMPHLETT JC, 1971, J PHYS CHEM-US, V75, P3024

[3]

[Anonymous], 1998, J PHYS CHEM REF DATA

[4]

[Anonymous], 1972, MOL SPECTROSCOPY MOD

[5]

Armstrong G. T., 1958, 58541 WADTC TR CARP

[6] On the heat of formation of carbonyl fluoride, CF2O [J].

Asher, RL ;

Appelman, EH ;

Ruscic, B .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (22) :9781-9795

[7] THE THERMAL DECOMPOSITION OF PHENYLACETIC ACID [J].

BACK, MH ;

SEHON, AH .

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1960, 38 (08) :1261-1270

[8] The accurate determination of molecular equilibrium structures [J].

Bak, KL ;

Gauss, J ;

Jorgensen, P ;

Olsen, J ;

Helgaker, T ;

Stanton, JF .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (15) :6548-6556

[9] Ab Initio Thermochemistry with High-Level Isodesmic Corrections: Validation of the ATOMIC Protocol for a Large Set of Compounds with First-Row Atoms (H, C, N, O, F) [J].

Bakowies, Dirk .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (43) :11517-11534

[10] Ab initio thermochemistry using optimal-balance models with isodesmic corrections: The ATOMIC protocol [J].

Bakowies, Dirk .

JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (14)

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