摘要
用密度泛函理论 (DFT)B3LYP方法 ,在 6 311G 基组下 ,计算研究了反应Cl+F2 →ClF +F和对称反应F +ClF′→ClF +F′的机理。求得前者的过渡态为三角形 ,活化能为 15.57kJ·mol- 1;后者的过渡态为线形和三角形 ,活化能分别为 11.52和 196.2 5kJ·mol- 1。
The mechanism of the reactions Cl+F 2→ClF+F and F+ClF′→ClF+F′ were investigated by density functional theory (DFT) at B3LYP/6-311G level. The transition state of the former reaction is a triangle and it's activation energy 15.57kJ·mol -1 . The latter one is linear and triangle and their activate energy is 11.52 and 196.25kJ·mol -1 , respectively. All the results are verified by vibrational analysis and IRC calculations.
基金
江苏省教委自然科学基金!资助课题 (JW990 36 )。
