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Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe–CS(2)
An effective four-dimensional (4D) ab initio potential energy surface (PES) for Xe–CS(2) which explicitly involves the intramolecular Q(1) symmetric stretching and Q(3) antisymmetric stretching vibrational coordinates of CS(2) is constructed. The computations are carried out employing single- and do...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9066011/ https://www.ncbi.nlm.nih.gov/pubmed/35515540 http://dx.doi.org/10.1039/c9ra03782a |