Dynamics and kinetics of the F+OH reaction on the ground triplet potential energy surface

被引：39

作者：

Gómez-Carrasco, S

González-Sánchez, L

Aguado, A

Paniagua, M

Roncero, O

Hernández, ML

Alvariño, JM ^{[1
]}

机构：

[1] Univ Salamanca, Fac Ciencias, Dept Fis Atmosfera, E-37008 Salamanca, Spain

[2] Univ Salamanca, Fac Quim, Dept Quim Fis, E-37008 Salamanca, Spain

[3] Univ Autonoma Madrid, CSIC, Inst Matemat & Fis Fundamental, Unidad Asociada, Madrid 28006, Spain

[4] Univ Autonoma Madrid, CSIC, Dept Quim Fis, Fac Ciencias C14,Unidad Asociada, E-28049 Madrid, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 383卷 / 1-2期

关键词：

D O I：

10.1016/j.cplett.2003.10.142

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：

MRCI electronic energy calculations have been carried out for the ground triplet state of the OHF reactive system. 8069 ab initio points have been fitted with a two- and three-body polynomial expansion in modified Rydberg coordinates and a high quality global potential energy surface (PES) was thus generated. On the PES, quasiclassical trajectory calculations were run to simulate existing kinetic and dynamic experimental data for the title reaction. The calculated and measured trends with temperature of the thermal rate coefficient and rovibrational energy distribution of the HF molecule satisfactorily compare and discrepancies are explained. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：25 / 30

页数：6

共 32 条

[1] A NEW FUNCTIONAL FORM TO OBTAIN ANALYTICAL POTENTIALS OF TRIATOMIC-MOLECULES [J].