详细信息    查看全文

• 作者：Xuezhuang Zhao ; Zhenfeng Shang ; Zucheng Li ; Hongwei Sun ; Lan Chen ; Guichang Wang ; Xiufang Xu ; Ruifang Li and Yinming Pan
• 关键词：Linear tri ; atomic dynamic system ; Fuzzy symmetry ; Reaction reversal transformation ; IRC scale
• 刊名：Journal of Mathematical Chemistry
• 出版年：2008
• 出版时间：July, 2008
• 年：2008
• 卷：44
• 期：1
• 页码：46-74
• 全文大小：1.3 MB

文摘

Based on our previous study on the elementary characterization of the fuzzy symmetry, we inquired the static state fuzzy symmetry of some molecules and their molecular orbitals (MO). Now we will analyze the fuzzy symmetry of some simple linear tri-atomic dynamic systems in connection with the reaction. Three related transformations will mainly be studied in detail. These three transformations are (1) the space inversion transformation about the mid-atom as the center, (2) the reaction reversal transformation in relation to the reaction B + AC→BA + C and (3) the joint transformation of the above two. We examined the variation for the internal configuration of these systems owing to the operation of above three transformations, and then establish methods to calculate the fuzzy symmetry characterization, such as the membership functions for the MOs of such linear tri-atomic dynamic systems in relation to these transformations. We examined the variation regularity in relation to the fuzzy symmetry characterization for the MOs of these systems along the intrinsic reaction coordinate (IRC) and dividing line. The variation regularity and the distribution for the fuzzy symmetry characterization in related internal configuration coordinate space are also analyzed. An IRC-scale is suggested for internal configuration coordinate space in this paper.