ABINITIO STUDY OF THE NH3+OH REACTION

被引：20

作者：

GIMENEZ, X

MORENO, M

LLUCH, JM

机构：

[1] UNIV AUTONOMA BARCELONA, DEPT QUIM, E-08193 BARCELONA, SPAIN

[2] UNIV BARCELONA, DEPT QUIM FIS, E-08028 BARCELONA, SPAIN

来源：

CHEMICAL PHYSICS | 1992年 / 165卷 / 01期

关键词：

D O I：

10.1016/0301-0104(92)80041-S

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 present paper the elementary bimolecular reaction between NH3+OH has been studied by means of high level ab initio calculations. It has been found that the N-H-O breaking and forming bonds are appreciably away from the linear configuration at the transition state. Reliable theoretical values of the enthalpy barriers for the forward and backward reactions (5.12 and 15.81 kcal/mol, respectively) have been obtained.

引用

页码：41 / 46

页数：6

共 29 条

[1]

BACTZ P, 1989, COMBUSTION, V22, P1107

[2] KINETICS OF THE REACTION OH + NH3 IN THE RANGE 273-433-K [J].