COMPUTED BARRIER HEIGHTS FOR H+CH2O[--]CH3O[--]CH2OH

被引：52

作者：

WALCH, SP ^{[1
]}

机构：

[1] NASA,AMES RES CTR,MOFFETT FIELD,CA 94035

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 04期

关键词：

D O I：

10.1063/1.464134

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 barrier heights (including zero-point effects) for H + CH2O --> CH3O and CH3O --> CH2OH have been computed using complete active space self-consistent field (CASSCF)/gradient calculations to define the stationary point geometries and harmonic frequencies and internally contracted configuration-interaction (CCI) to refine the energetics. The computed barrier heights are 5.6 and 30.1 kcal/mol, respectively. The former barrier height compares favorably to an experimental activation energy of 5.2 kcal/mol.

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页码：3076 / 3077

页数：2

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