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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6682084/ https://www.ncbi.nlm.nih.gov/pubmed/31460331 http://dx.doi.org/10.1021/acsomega.9b01395 |