物理化学学报 >> 2004, Vol. 20 >> Issue (06): 642-646.doi: 10.3866/PKU.WHXB20040618

研究论文 上一篇    下一篇

多通道反应O(3P)+CH2F的理论研究

曹小龙;郭丽   

  1. 曲阜师范大学物理系; 曲阜师范大学化学系,曲阜 273165
  • 收稿日期:2003-10-06 修回日期:2004-03-10 发布日期:2004-06-15
  • 通讯作者: 曹小龙 E-mail:youli@grnu.edu.cn

Vibrational Mode Analysis for the Multi-channel Reactions of O(3P) with CH2F

Cao Xiao-Long;Guo Li   

  1. Department of Physics;Department of Chemistry, Qufu Normal University, Qufu 273165
  • Received:2003-10-06 Revised:2004-03-10 Published:2004-06-15
  • Contact: Cao Xiao-Long E-mail:youli@grnu.edu.cn

摘要: 用密度泛函理论研究了氧原子与氟代甲基自由基的反应.反应中出现的所有物种的平衡构型用B3LYP方法在6-311++G(2d, 2p)基组水平上进行了优化,同时对各物种进行了频率分析;在同一理论水平上计算了各反应通道的势能面变化,分析了反应物、中间体、过渡态、产物的振动模式随反应途径的变化关系,阐明了该多通道反应的反应机理.

关键词: 密度泛函理论, 多通道反应, 振动模式

Abstract: All species involved in the multi-channel reaction of an oxygen atom with a fluorinated methyl radical have been investigated using density functional theory (DFT). The geometries of the reactants, intermediates, transition states and products are optimized at the B3LYP/6-311++G(2d, 2p) level. The potential energy surface for this reaction is calculated at the same level of theory. Various possible production channels involved in the reaction of O(3P)+CH2F are examined. The vibrational mode analysis is used to elucidate the relationship between the transition states, intermediates and the products. The extensive investigation shows that the reaction mechanism is reliable.

Key words: Density functional theory(DFT), Multi-channel reaction, Vibrational modes