Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (5): 670-675. Previous Articles     Next Articles

Original Articles

长寿命轨线形成的模式识别研究

杜凤市;陈兰;蔡遵生;赵学庄   

  1. 中国农业大学基础学院;南开大学化学系.天津(300071)
  • 出版日期:2001-05-15 发布日期:2001-05-15

Pattern reacgnition study on the fromation of long -lived trajectory

Du Fengshi;Chen Lan;Cai Zunsheng;Zhao Xuezhuang   

  1. Nankai Univ, Dept Chem.Tianjin(300071)
  • Online:2001-05-15 Published:2001-05-15

48potential energy surfaces (PES) based on LEPS molde have been designed, which are parameterized with 6 geometry characters and 240 samples are calculated by QCT method (1 000 trajectories in each sample), according to the different reaction conditions, which had been parameterized with 7 dynamical characters. Then, the methodolgy of pattern recognition is used to analyze the relationship between the observables and the PESs and the reaction conditions. After this analysis, some known rules and new informations about the formation of long -lived trajectories are obtained. By using the discriminate equation obtained through pattern recognition, the behavior of unknown samples can be predicted.

Key words: PATTERN RECOGNITION, POTENTIAL ENERGY SURFACES

CLC Number: