Computational study on the kinetics of the reaction of N(4S) with CH2F

被引：34

作者：

Cimas, A

Aschi, M

Barrientos, C

Rayón, VM

Sordo, JA

Largo, A ^{[1
]}

机构：

[1] Univ Valladolid, Fac Ciencias, Dept Quim Fis, E-47005 Valladolid, Spain

[2] Univ Aquila, Dipartimento Chim Ingn Chim & Mat, I-67010 Laquila, Italy

[3] Univ Oviedo, Fac Quim, Dept Quim Fis & Analit, Lab Quim Computact, E-33006 Oviedo, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 374卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(03)00771-1

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：

A computational study, in the framework of statistical kinetic theories, of the reaction of CH2F radicals with N(S-4) has been carried out. The kinetically preferred products are the most stable ones, HFCN + H. Nevertheless the second most stable products, t-FCNH + H, are only found in residual quantities, whereas the kinetic calculations show that H2CN + F (less stable than t-FCNH+H by nearly 8 kcal/mol) are the second most favoured products. At any value of internal energy elimination of a hydrogen atom from the starting intermediate (FCH2N) is always preferred over elimination of a fluorine atom. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：594 / 600

页数：7

共 31 条

[11] MODIFICATION OF THE DUCHOVIC-HASE-SCHLEGEL POTENTIAL-ENERGY FUNCTION FOR H+CH3-REVERSIBLE-CH4 - COMPARISON OF CANONICAL VARIATIONAL TRANSITION-STATE THEORY, TRAJECTORY, AND EXPERIMENTAL ASSOCIATION RATE CONSTANTS [J].