Effects of bending excitation on the reaction dynamics of fluorine atoms with ammonia,Physical Chemistry Chemical Physics

当前位置： X-MOL 学术 › Phys. Chem. Chem. Phys. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Effects of bending excitation on the reaction dynamics of fluorine atoms with ammonia
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-12-23 , DOI: 10.1039/d0cp05790h
Li Tian _{1,

2,

3,

4,

5} , Hongwei Song _{1,

2,

3,

4,

5} , Minghui Yang _{1,

2,

3,

4,

5}

Affiliation

Vibrational excitation has been established as an efficient way to control the chemical reaction outcome. Stretching vibration of polyatomic molecules is believed to be efficient to promote abstraction reactions since energy is placed directly into the breaking bond. In this work, we report on a counterexample showing that exciting the low-frequency umbrella bending mode of ammonia enhances its reaction with fluorine atoms much more than exciting the high-frequency symmetric or asymmetric stretching mode over a wide range of collision energy, validated using both quasiclassical trajectory simulations and full-dimensional quantum dynamics calculations under the centrifugal-sudden approximation. This interesting mode-specific reaction dynamic originates from the increased chance of capturing the fluorine atom by ammonia due to the enlarged attractive interaction between them and the enhancement of the direct stripping reaction mediated by two submerged barriers.

中文翻译：

弯曲激发对氟原子与氨反应动力学的影响

振动激励已被确立为控制化学反应结果的有效方法。由于能量直接置于断裂键中，因此多原子分子的拉伸振动被认为有效地促进了抽象反应。在这项工作中，我们报告了一个反例，该例表明，激发氨的低频伞形弯曲模式比激发宽范围的碰撞能量下的高频对称或非对称拉伸模式更能增强其与氟原子的反应，离心突变近似下的准经典轨迹模拟和全尺寸量子动力学计算。

更新日期：2021-01-25

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11