A SEMI-EMPIRICAL CALCULATION OF POTENTIAL SURFACE FOR CH3 + CH2 = CH2 REACTION

被引：22

作者：

BASILEVS.MV

CHLENOV, IE

机构：

[1] The Karpov Institute of Physical Chemistry, Moscow

来源：

THEORETICA CHIMICA ACTA | 1969年 / 15卷 / 02期

关键词：

D O I：

10.1007/BF00528253

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：

A model for the reaction CH3.+CH2=CH2 is studied including the hybridization change of the reaction center. The interaction energy is devided into two parts. The first is a stabilization energy - the contribution due to the π-electron delocalization (including the hybridization effects). It is computed by the PPP method. The second part is an exchange repulsion due to all valence electrons of the three carbon atoms. Correlation corrections are considered. A potential energy surface is constructed, giving a saddle point value close to the experimental activation energy. A discussion is given of the approximations involved. The method suggested is a generalization of the reactivity indices method of the theory of chemical reactivity. It can be regarded as a justification of this more empirical approach. © 1969 Springer-Verlag.

引用

页码：174 / &

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