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

STUDIES ON THE TOPOLOGICAL PROPERTY OF POTENTIAL ENERGY PROFILE OF ELEMENTARY REACTIONS
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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→CO<sub>2</sub> is found to belong to type Ⅳ, not totype Ⅰ;and (iii) there may be some special correlation between α<sub>1</sub> and α<sub>2</sub>. Finally the neces-sary discussions are carried out.
出处 《Science China Chemistry》 SCIE EI CAS 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.
关键词 CUSP CATASTROPHE potential ENERGY profile TOPOLOGICAL property reaction ACTIVATION ENERGY and ENTHALPY change cusp catastrophe potential energy profile topological property reaction activation energy and enthalpy change
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