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Globally accurate potential energy surface for the ground-state HCS(X(2)A′) and its use in reaction dynamics
A globally accurate many-body expansion potential energy surface is reported for HCS(X(2)A′) by fitting a wealth of accurate ab initio energies calculated at the multireference configuration interaction level using aug-cc-pVQZ and aug-cc-pV5Z basis sets via extrapolation to the complete basis set li...
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| Publicado no: | Sci Rep |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Publishing Group
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5127192/ https://ncbi.nlm.nih.gov/pubmed/27898106 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep37734 |
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