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-Reference-Cited by-同舟云学术

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

Published:2020 Issue:31 Volume:22 Page:17460-17471
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Shi Weiliang¹²³⁴⁵,Jia Tian¹²³⁴⁵,Li Anyang¹²³⁴⁵^ORCID

Affiliation:

1. Key Laboratory of Synthetic and Natural Functional Molecule of the Ministry of Education

2. College of Chemistry and Materials Science

3. Northwest University

4. Xi’an

5. P. R. China

Abstract

Two manifold learning methods, isometric feature mapping and locally linear embedding, are applied to the analysis of quasi-classical trajectories for multi-channel reaction NH⁺ + H₂ → N + H₃⁺/NH₂⁺ + H.

Funder

National Natural Science Foundation of China

National Basic Research Program of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP01941K

Reference52 articles.

1. Stretching vibration is a spectator in nucleophilic substitution

2. Discovering Mountain Passes via Torchlight: Methods for the Definition of Reaction Coordinates and Pathways in Complex Macromolecular Reactions