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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group
2016
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5127192/ https://www.ncbi.nlm.nih.gov/pubmed/27898106 http://dx.doi.org/10.1038/srep37734 |