ArticleACS omega2019
Accurate Potential Energy Surfaces for the Three Lowest Electronic States of N(
Article in ACS omega, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Investigations of the reaction mechanism of sodium with hydrogen fluoride to form sodium fluoride and the adsorption of hydrogen fluoride on sodium fluoride monomer and tetramer.Journal of molecular modeling · 2024Article
- NewRSC advances · 2023Article
- The Reaction Mechanism Study for the FBioMed research international · 2022Article
- Accurate Adiabatic and Diabatic Potential Energy Surfaces for the Reaction of He + HBioMed research international · 2022Article
- Global accurate diabatic potential surfaces for the reaction H + LiRSC advances · 2020Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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 global adiabatic potential energy surfaces are deduced by a three-dimensional B-spline fitting method. The conical intersections and the mixing angles between the lowest three adiabatic potential energy surfaces are precisely studied. The most possible nonadiabatic reaction pathways are predicted, i.e., N(
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