...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis
【24h】

Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis

机译：稳定的最简单的中间体的臭氧和乙烯之间的反应：臭氧分解的高级量子化学和动力学分析

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The fraction of the collisionally stabilized Criegee species CH2OO produced from the ozonolysis of ethylene is calculated using a two-dimensional (E, J)-grained master equation technique and semiclassical transition-state theory based on the potential energy surface obtained from high-accuracy quantum chemical calculations. Our calculated yield of 42 +/- 6% for the stabilized CH2OO agrees well, within experimental error, with available (indirect) experimental results. Inclusion of angular momentum in the master equation is found to play an essential role in bringing the theoretical results into agreement with the experiment. Additionally, yields of HO and HO2 radical products are predicted to be 13 +/- 6% and 17 +/- 6%, respectively. In the kinetic simulation, the HO radical product is produced mostly from the stepwise decomposition mechanism of primary ozonide rather than from dissociation of hot CH2OO.
机译：使用二维（E，J）粒度主方程技术和半经典过渡态理论，基于从高精度量子获得的势能表面，计算了由乙烯的臭氧分解产生的碰撞稳定的Criegee物种CH2OO的分数化学计算。我们计算出的稳定CH2OO的产率为42 +/- 6％，在实验误差范围内，与可用的（间接）实验结果非常吻合。发现在主方程中包含角动量在使理论结果与实验一致方面起着至关重要的作用。另外，HO和HO 2自由基产物的产率预计分别为13 +/- 6％和17 +/- 6％。在动力学模拟中，HO自由基产物的产生主要是由原始臭氧化物的逐步分解机理产生的，而不是由热CH2OO的分解产生的。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号