QUANTUM DYNAMICS OF A PLANAR MODEL FOR THE COMPLEX-FORMING OH+CO-]H+CO2 REACTION

被引：106

作者：

GOLDFIELD, EM

GRAY, SK

SCHATZ, GC

机构：

[1] ARGONNE NATL LAB,DIV CHEM,THEORET CHEM GRP,ARGONNE,IL 60439

[2] NORTHWESTERN UNIV,DEPT CHEM,EVANSTON,IL 60208

[3] WAYNE STATE UNIV,FAB,COLL SCI,DETROIT,MI 48202

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 22期

关键词：

D O I：

10.1063/1.468934

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 quantum dynamics of three and four degrees-of-freedom planar models of the OH+CO→H+CO2 reaction are discussed. These computationally intensive calculations, which are carried out on a scalable parallel computer, illustrate the role of HOCO reaction intermediates or scattering resonances. The results are contrasted with previous two and three degrees-of-freedom quantum results, as well as with two, three, four, and six degrees-of-freedom quasiclassical trajectory calculations. While our quantum calculations are restricted to total angular momentum J=0, it is possible to estimate the thermal rate constant using a J-shifting approximation, and to make comparison with experiment and previous full-dimensional classical trajectory results. © 1995 American Institute of Physics.

引用

页码：8807 / 8817

页数：11

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