Ab initio study of radical reactions: Role of coupled internal rotations on the reaction kinetics (III)

被引：59

作者：

Van Speybroeck, V ^{[1
]}

Van Neck, D ^{[1
]}

Waroquier, M ^{[1
]}

机构：

[1] Univ Ghent, Theoret Phys Lab, B-9000 Ghent, Belgium

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2002年 / 106卷 / 38期

关键词：

D O I：

10.1021/jp025836y

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：

The reaction kinetics of two radical reactions that are important for coke formation during the thermal cracking of hydrocarbons is studied by transition-state theory. It is investigated how coupled internal rotations influence the partition functions of molecules with several torsional motions and the reaction kinetics involving such molecules. This is done by applying a general scheme, which is able to treat various rotating tops without restrictions on the symmetry of the rotating parts.

引用

页码：8945 / 8950

页数：6

共 40 条

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Lister DG, 1978, Internal rotation and inversion: an introduction to large amplitude motions in molecules

[12] INTERNAL-ROTATION - A HISTORICAL-PERSPECTIVE [J].