Quasi-classical trajectory analysis with isometric feature mapping and locally linear embedding: deep insights into the multichannel reaction on an NH3+(4A) potential energy surface

文献情報

出版日 2020-06-29

DOI 10.1039/D0CP01941K

インパクトファクター 3.676

著者

Weiliang Shi, Tian Jia, Anyang Li

原文を見る

要旨

From the perspective of data analysis, finding and determining reaction paths from the quasi-classical trajectories of a polyatomic reaction system are equivalent to finding low-dimensional manifolds embedded in a high-dimensional space. Two manifold learning methods, isometric feature mapping and locally linear embedding, are applied to the analysis of reaction trajectories, which are calculated by the quasi-classical trajectory approach on a newly developed accurate quartet state NH3+(4A) potential energy surface for a multichannel reaction NH+ + H2 → N + H3+/NH2+ + H. The results show that isometric feature mapping can clearly identify different reaction paths from the reactive trajectories, and the locally linear embedding is better for the classification of non-reactive trajectories, and both of them facilitate quantitative analysis. With the help of trajectory analysis, the competition between the two H-atom abstraction reactions can be attributed to two different capture paths.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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