A new potential energy surface for the ground state of the LiH2+system and dynamic studies on LiH+(X2Σ+) + H(2S) → Li+(1S) + H2(X1Σ+g)
Author:
Affiliation:
1. Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams
2. Ministry of Education
3. School of Physics and Optoelectronic Technology
4. Dalian University of Technology
5. Dalian 116024
Abstract
An accurate potential energy surface for the ground state of the LiH2+system is constructed with the neural network method.
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2017/RA/C6RA27765A
Reference38 articles.
1. Ab initiopotential-energy surface ofLiH2+and its analytical representation
2. Spatial Energetics of Protonated LiH: Lower-Lying Potential Energy Surfaces from Valence Bond Calculations
3. Possible reaction paths in the LiH+2 chemistry: a computational analysis of the interaction forces
4. Accurate potential energy surfaces for the study of lithium–hydrogen ionic reactions
5. Reactive Behavior of the [LiH2]+ System II. Collision-Induced Dissociation and Collinear Reaction Dynamics of LiH++H from Quantum Time Dependent Calculations
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