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Sensitivity of core-level spectroscopy to electrostatic environments of nitrile groups: An ab initio study
Ab initio quantum chemistry calculations have been performed to probe the influence of hydrogen bonding on the electronic structure of hydrogen cyanide (HCN). Our calculations determine the origin of nitrogen-specific Raman spectral features from resonant inelastic X-ray scattering occurring in the...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Crystallographic Association
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5612798/ https://www.ncbi.nlm.nih.gov/pubmed/28966931 http://dx.doi.org/10.1063/1.5003404 |