| 武卫荣.化学通报,2014,77(8):825. |
| DFT研究SiN与ClO反应的产物通道 |
| DFT Investigation on the Production Channels for the Reation of SiN and ClO |
| 投稿时间：2014-04-03 修订日期：2014-05-18 |
| DOI： |
| 中文关键词: DFT SiN 反应机理 ClO 自由基 |
| 英文关键词:DFT, SiN, reaction mechanism, ClO, radical |
| 基金项目:国家杰出青年科学基金,济宁学院青年科研基金 |
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| 中文摘要: |
| 利用量子化学从头算和密度泛函理论(DFT)对SiN和ClO反应机理进行了理论研究.在B3LYP/6-311 G(d,p)水平上优化得到了反应势能面上各驻点的几何构型；通过频率分析和内禀反应坐标(IRC)计算对过渡态与反应物和产物的连接关系进行确认.在CCSD(T)/cc-pVTZ水平上对各物种的能量进行校正,得到了反应势能面.计算结果表明：该反应体系存在单态和三态势能面,其中单态势能面上反应通道(1)和(2)是主反应通道,P4为主产物. |
| 英文摘要: |
| The mechanism of the reaction between SiN radicals and ClO radicals has been investigated theoretically using ab initio and density functional theory (DFT).The geometries of the reactants, intermediates, transition states, and products were optimized at the B3LYP/6-311 G(d, p) level of theory. Stationary points of the reaction channels were detected by the frequency analysis, and the connecting relationship between the transition state and the reactants, products were confirmed by the intrinsic reaction coordinate (IRC). The single point energies of the species at all stationary points were corrected at the CCSD(T)/cc-pVTZ level of theory. The results indicate that the reaction of SiN with ClO could occur in both the single and triplet reaction channels. The path(1)and (2)of singlet reaction channel are dominant, and P4 is the main product. |
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