| 1D电子态氧原子与二氟甲烷反应势能面和产物分支比的RRKM计算 |
| |
| 引用本文： | 田志美,宋崇富,柴兰兰,盛良全.1D电子态氧原子与二氟甲烷反应势能面和产物分支比的RRKM计算[J].阜阳师范学院学报(自然科学版),2011,28(4):46-52. |
| |
| 作者姓名： | 田志美 宋崇富 柴兰兰 盛良全 |
| |
| 作者单位： | 1. 阜阳师范学院化学化工学院,安徽阜阳,236041
2. 阜阳师范学院化学化工学院,安徽阜阳236041／浙江大学生命科学学院,浙江杭州310058 |
| |
| 基金项目： | 安徽省高校省级自然科学研究项目(KJ2010B161,KJ2010B150);国家自然科学基金项目(20971024)资助 |
| |
| 摘 要： | 用MP2／6—311G（d，P）方法优化了1D电子态氧原子与二氟甲烷反应势能面上的稳定点．用CCSD（T）／6—311＋G（3df，2p）方法对优化得到的结构进行能量精算。研究表明，标题反应的反应机理是插入机理，形成中间体CHF，OH和CH2FOF。用RRKM（Rice-Ramsperger—Kassel—Marcus...
|
| 关 键 词： | 1D电子态氧原子与二氟甲烷 分支比 RRKM 势能面 微正则速率常数 |
Theoretical calculations of the potential energy surface and RRKM study of product branching ratios for O（1D）+CH2F2 |
| |
| TIAN Zhi-mei,SONG Chong-fu,CHAI Lan-lan,SHENG Liang-quan.Theoretical calculations of the potential energy surface and RRKM study of product branching ratios for O（1D）+CH2F2[J].Journal of Fuyang Teachers College:Natural Science,2011,28(4):46-52. |
| |
| Authors: | TIAN Zhi-mei SONG Chong-fu CHAI Lan-lan SHENG Liang-quan |
| |
| Institution: | 1 (1.School of Chemistry and Chemical Engineering,Fuyang Teachers College,Fuyang Anhui 236041,China; 2.School of Life Sciences,Zhejiang University,Hangzhou Zhejiang 310058,China) |
| |
| Abstract: | The ground state potential energy surface of O(1D) + CH2F2 reaction has been studied by using CCSD(T)/6-311+G(3df,2p)//MP2/6-311G(d,p) method.The calculations gave an insertion mechanism of the title reaction.Two intermediates,CHF2OH and CH2FOF,formed.The branching ratios of the products formed though CHF2OH have been carried out by using RRKM(Rice-Ramsperger-Kassel-Marcus) theory at different collisional energies.The main decomposition channels of CHF2OH are HF elimination and C—O decomposition channels.The main products of CHF2OH are HFCO + HF,CFOH + HF and CHF2 + OH.Since CHF2OH is more stable than CH2FOF,the main products of the ground state reaction are the main products of CHF2OH.The reaction can also proceed through the Abstraction mechanism on the excited-state potential energy surface,which provides some contribution to the CHF2 + OH channel. |
| |
| Keywords: | O(1D) + CH2F2 branching ratio RRKM potential energy surface microcanonical rate constant |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
