Accurate Potential Energy Surfaces for the Three Lowest Electronic States of N((2)D) + H(2)(X(1)∑(g)(+)) Scattering Reaction

[Image: see text] The three lowest full three-dimensional adiabatic and three diabatic global potential energy surfaces are reported for the title system. The accurate ab initio method (MCSCF/MRCI) with larger basis sets (aug-cc-pVQZ) is used to reduce the adiabatic potential energies, and the globa...

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Udgivet i:ACS Omega
Main Authors: Wang, Dequan, Shi, Guang, Fu, Liwei, Yin, Ruilin, Ji, Youbo
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2019
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6682084/
https://ncbi.nlm.nih.gov/pubmed/31460331
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b01395
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