ABINITIO CALCULATIONS OF THE POTENTIAL-ENERGY SURFACE OF THE REACTION OF SINGLET METHYLENE WITH THE HYDROGEN MOLECULE

被引:39
作者
KOLLMAR, H
STAEMMLER, V
机构
[1] Lehrstuhl für Theoretische Chemie der Ruhr-Universität Bochum, Bochum
来源
THEORETICA CHIMICA ACTA | 1979年 / 51卷 / 03期
关键词
Methylene; reaction of singlet ∼ with H[!sub]2[!/sub;
D O I
10.1007/BF00572928
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 insertion of singlet methylene into H2 has been computed on the ab initio SCF level as well as with inclusion of electron correlation by means of the CEPA method. The results are compared with those of previous semiempirical, ab initio SCF and CI calculations. The system is a prototype of a reaction where an allowed and a symmetry-forbidden path can compete. The electron correlation energy was found to be very different for different regions of the surface, but did not have much influence on the optimum reaction path. From the computed heat of the reaction, the heat of formation of singlet methylene was estimated to be 101.5 kcal/mol. According to the calculations the reaction does not need any activation energy. © 1979 Springer-Verlag.
引用
收藏
页码:207 / 217
页数:11
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