POTENTIAL-ENERGY SURFACE OF THE HO2 MOLECULAR-SYSTEM

被引：179

作者：

MELIUS, CF ^{[1
]}

BLINT, RJ ^{[1
]}

机构：

[1] GM CORP,RES LABS,DEPT PHYS,WARREN,MI 48090

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 64卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)87305-4

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 potential energy surface for the non-linear H + O2 → HO*2 - OH + O reaction has been calculated using the multi-configuration self-consistent-field configuration interaction (MC SCF Cl) method. The resulting HO2 surface has a small barrier ({less-than or approximate}0.1 eV) on the incoming channel at an H-O-O angle of ≈ 120°. The outgoing channel (endothermic) does not have an activation barrier. An analytic form for the potential energy surface is presented for use in molecular scattering. © 1979.

引用

页码：183 / 189

页数：7

共 17 条

[1] SPECTRUM OF DO-2 NEAR 60GHZ AND STRUCTURE OF HYDROPEROXYL RADICAL [J].