STUDIES ON THE TOPOLOGICAL PROPERTY OF POTENTIAL ENERGY PROFILE OF ELEMENTARY REACTIONS  

作　　者：方建云 唐敖庆 

机构地区：[1]Institute of Theoretical Chemistry, Jilin University, Changchun 130023, PRC

出　　处：《Science China Chemistry》1992年第8期907-915,共9页中国科学（化学英文版）

基　　金：Project supported by the National Natural Science Foundation of China.

摘　　要：In the present paper cusp catastrophe is used to model the topological property of poten-tial energy profile of elementary reactions, and four typical situations, which can be trans-formed into two types, have been systematically analyzed with 58 independent elementaryreactions. The main results obtained here are (i) the concept of activation energy is brieflydiscussed and extended; (ii) the reaction O+ CO→CO_2 is found to belong to type Ⅳ, not totype Ⅰ;and (iii) there may be some special correlation between α_1 and α_2. Finally the neces-sary discussions are carried out.In the present paper cusp catastrophe is used to model the topological property of poten-tial energy profile of elementary reactions, and four typical situations, which can be trans-formed into two types, have been systematically analyzed with 58 independent elementaryreactions. The main results obtained here are （i） the concept of activation energy is brieflydiscussed and extended; （ii） the reaction O+ CO→CO₂ is found to belong to type Ⅳ, not totype Ⅰ;and （iii） there may be some special correlation between α₁ and α₂. Finally the neces-sary discussions are carried out.

关 键 词：CUSP CATASTROPHE potential ENERGY profile TOPOLOGICAL property reaction ACTIVATION ENERGY and ENTHALPY change 

分 类 号：O6[理学—化学]