• 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 >Classical Trajectory Study of the Cis-Trans Isomerization and F-O Dissociation of FONO
【24h】

Classical Trajectory Study of the Cis-Trans Isomerization and F-O Dissociation of FONO

机译：FONO顺反异构和F-O离解的经典轨迹研究

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

Classical trajectory calculations were carried out to investigate whether nonstatistical behavior is exhibited in two unimolecular processes of nitrosyl hypofluorite: (I) cis-trans isomerization and (II) F-O bond dissociation to produce F and ONO. For this purpose, an analytical potential function that describes these two processes was developed based on ab initio and experimental data reported in the literature. Total and individual rate constants were evaluated under two different types of initial sampling conditions: microcanonical (statistical) distribution of vibrational energy and selective excitation of vibrational modes. Under statistical initial conditions, the rates of isomerization are calculated to be substantially larger than the rates of F-O dissociation, although the branching ratios decrease as energy increases. In addition, the isomerization and dissociation reactions are faster when they occur from the trans isomer. Dissociation was found to be slightly faster than isomerization when energy was selectively deposited in certain vibrational modes of trans-FONO. Our results predict that both intrinsic and apparent non-RRKM behavior are present in the dynamics of the processes studied.
机译：进行了经典的轨迹计算，以研究亚硝基次萤石的两个非分子过程是否表现出非统计行为：（I）顺反异构化和（II）F-O键解离生成F和ONO。为此，根据从头算和文献报道的实验数据，开发了描述这两个过程的潜在分析功能。在两种不同的初始采样条件下评估了总速率常数和个体速率常数：振动能量的微规范（统计）分布和振动模式的选择性激发。在统计的初始条件下，尽管支化率随能量的增加而降低，但异构化率的计算值明显高于F-O离解率。另外，当它们从反式异构体发生时，异构化和解离反应更快。当能量以反式-FONO的某些振动模式选择性沉积时，发现离解比异构化要快一些。我们的结果预测，所研究过程的动力学中同时存在固有的和明显的非RRKM行为。

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