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Ab Initio Rovibrational Spectroscopy of the Acetylide Anion
In this work the rovibrational spectrum of the acetylide anion HCC [Formula: see text] is investigated using high-level electronic structure methods and variational rovibrational calculations. Using a composite approach the potential energy surface and dipole surface is constructed from explicitly c...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10420331/ https://www.ncbi.nlm.nih.gov/pubmed/37570670 http://dx.doi.org/10.3390/molecules28155700 |