A simple program to determine the reaction rate and thermodynamic properties of reacting system

被引：32

作者：

Barreto, PRP

Vilela, AFA

Gargano, R

机构：

[1] Inst Nacl Pesquisas Espaciais, LAP, MCT, BR-12247970 Sao Jose Dos Campos, SP, Brazil

[2] Univ Brasilia, Inst Fis, BR-70919970 Brasilia, DF, Brazil

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 639卷

关键词：

kinetics; thermal rate constants; conventional transition state theory; direct dynamics; bimolecular abstraction; GAUSSiAN; 98; thermodynamic properties;

D O I：

10.1016/j.theochem.2003.08.006

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：

We developed a simple program to determine the reaction rate by using conventional transition state theory with the Wigner transmission coefficient and also the thermodynamic properties of the species. The hydrogen abstraction in the reaction NH3 + H --> NH2 + H-2 is used as a model to demonstrate the program usage. The rate constants have been computed for the gas-phase chemical reaction over the temperature range of 200-4000 K. Our data are in a good agreement with the published data for this reaction. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：167 / 176

页数：10

共 29 条

[1] Thermochemistry of molecules in the B-N-Cl-H system: Ab initio predictions using the BAC-MP4 method [J].