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A new ab initio potential energy surface for the NeCO complex with the vibrational coordinate dependence
A new high quality three-dimensional potential energy surface for the Ne–CO van der Waals complex is developed using the CCSD(T) method and avqz/avqz+33221 basis set. The ab initio calculation is performed in a total of 1365 configurations with supermolecule method. There is a single global minimum...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3036545/ https://ncbi.nlm.nih.gov/pubmed/21241112 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3517313 |
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