Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (02): 214-217.doi: 10.3866/PKU.WHXB20050221

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Energy Partition Among the Product Molecules in Microcosmic Chemical Reaction Determined by Pattern Recognition

DU Feng-Pei;CHEN Lan;CAI Zun-Sheng;ZHAO Xue-Zhuang   

  1. DepartmentofAppliedChemistry,ChinaAgricultureUniversity,Beijing 100094; CollegeofChemistry,NankaiUniversity,Tianjin 300071
  • Received:2004-06-16 Revised:2004-09-23 Published:2005-02-15
  • Contact: DU Feng-Pei

Abstract: Classical trajectory calculation based on extended London-Eying-Polanyi-Sato (LEPS) potential energy surface (PES) is carried out to study the dependence of the energy partition among the reaction product molecules on the properties of PES and the reaction dynamic conditions. All the PESes have different topological-structures, which can be described by 6 features, and the reaction conditions can be described by 7 features. By this method, 3 sample collections are obtained. Then, the methodology of pattern recognition is used to analyze the relationship between the observables and the PESes and the reaction conditions. After the analysis, some known rules are obtained. We also found that the multiplication between different features has more important effect than single features. By pattern recognition, 3 discrimination equations are obtained, which only have 3,4,2 different features but not the whole 13 features. The 3 discrimination equations can be used to predict the behavior of unknown samples.

Key words: Molecule reaction dynamics, Energy partition in product molecule,  Pattern recognition