• 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 calculations of the hydrogen abstraction reaction H + NH_3
【24h】

Quasi-classical trajectory calculations of the hydrogen abstraction reaction H + NH_3

机译：氢提取反应H + NH_3的准经典轨迹计算

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

On a new potential energy surface (PES-2009) recently developed by our group describing the H + NH_3 hydrogen abstraction reaction, we perform an exhaustive state-to-state dynamics study using quasi-classical trajectory (QCT) calculations at collision energies between 15 and 50 kcal mol~(-1). The reaction cross section is very small, corresponding to a large barrier height and reproducing other theoretical measurements. Most of the available energy appears as product translational energy (～50%) with the H_2 diatomic product being vibrationally cold (ν′ = 0, 1). The vibrational distribution of the triatomic NH_2 product shows that it is mostly found in its vibrational ground state (～80%), with a small vibrational excitation in the bending mode (～12%). This distribution varies little with the collision energy. The product angular distribution shows sideways-backward behavior at low energies, shifting the scattering toward the sideways hemisphere when the energy increases. The effect of the zero-point energy constraint on these dynamical properties was analyzed.
机译：在我们小组最近开发的描述H + NH_3氢抽象反应的新势能面（PES-2009）上，我们使用准经典轨迹（QCT）计算在15到15之间的碰撞能量下进行了详尽的状态间动力学研究。 50 kcal mol〜（-1）。反应横截面非常小，对应于较大的势垒高度，并且可以再现其他理论测量值。 H_2双原子产物在振动冷状态下（v'= 0，1），大部分可用能量表现为产物转化能（〜50％）。三原子NH_2产物的振动分布表明，它主要以振动基态（〜80％）存在，在弯曲模式下振动激发较小（〜12％）。这种分布随碰撞能量的变化很小。乘积角分布在低能量下显示出侧向后的行为，当能量增加时，散射向侧向半球移动。分析了零点能量约束对这些动力学特性的影响。

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