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An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy
[Image: see text] The broader availability of cost-effective methodologies like second-order vibrational perturbational theory (VPT2), also in general-purpose quantum chemical programs, has made the inclusion of anharmonic effects in vibrational calculations easier, paving the way to more accurate s...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9761684/ https://www.ncbi.nlm.nih.gov/pubmed/36450042 http://dx.doi.org/10.1021/acs.jpca.2c06460 |