• 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 >Quasi-classical trajectory study of the F+CD4 reaction dynamics
【24h】

Quasi-classical trajectory study of the F+CD4 reaction dynamics

机译：F + CD4反应动力学的准经典轨迹研究

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

To analyze the F + CD4 gas-phase abstraction reaction, an exhaustive state-to-state dynamics study was performed. Quasi-classical trajectory (QCT) calculations, including corrections to avoid zero-point energy leakage along the trajectories, were used on an analytical potential energy surface (PES-2006) recently developed by our group for collision energies in the range 0.3-6.0 kcal mol(-1). While the CD3 coproduct appears vibrationally and rotationally cold, in agreement with experiment, most of the available energy appears as FD(nu') product vibrational energy, peaking at nu' = 3, one unit colder than experiment. The excitation function reproduces experiment, with the maximum contribution from the most populated FD(nu' = 3) level. The state-specific scattering distributions at different collision energies also reproduce the experimental behavior, with a clear propensity toward forward scattering, this tendency increasing with the energy. These dynamics results show the capacity of the PES-2006 surface to correctly describe the title reaction.
机译：为了分析F + CD4气相抽象反应，进行了详尽的状态间动力学研究。准经典轨迹（QCT）计算，包括为避免沿着轨迹泄漏零点能量而进行的校正，被用于我们小组最近针对0.3-6.0 kcal范围内的碰撞能量开发的分析势能面（PES-2006） mol（-1）。尽管CD3副产物出现振动和旋转冷态，但与实验一致，大多数可用能量均以FD（nu'）产物振动能的形式出现，在nu'= 3达到峰值，比实验冷一个单位。激励函数重现了实验，其中人口最多的FD（nu'= 3）级别贡献最大。不同碰撞能量下特定于状态的散射分布也重现了实验行为，并且具有明显的前向散射倾向，该趋势随能量的增加而增加。这些动力学结果表明，PES-2006表面能够正确描述标题反应。

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