A study of the reactions CH4+OH→CH3+H2O and C2H6+OH→C2H5+H2O by ab initio and DFT calculations

被引：7

作者：

Bahri, M

Jaïdane, N

Ben Lakhdar, Z

Flament, JP ^{[1
]}

机构：

[1] Univ Lille 1, CERLA, Lab Phys Atomes Lasers & Mol, F-59655 Villeneuve Dascq, France

[2] Univ Tunis 1, Fac Sci, Dept Phys, Tunis 1060, Tunisia

来源：

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE | 1999年 / 96卷 / 04期

关键词：

ab initio; DFT; CH4+OH; C2H6+OH;

D O I：

10.1051/jcp:1999162

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The reaction and activation energies of the hydroxyl radical abstraction reaction with methane an ethane have been investigated by correlated nb initio and DFT methods. The DFT reaction energies are in good agreement with experimental values, but the activation energies may be in severe error.

引用

页码：634 / 646

页数：13

共 22 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].