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Relativistic Four-Component DFT Calculations of Vibrational Frequencies
[Image: see text] We investigate the effect of relativity on harmonic vibrational frequencies. Density functional theory (DFT) calculations using the four-component Dirac–Coulomb Hamiltonian have been performed for 15 hydrides (H(2)X, X = O, S, Se, Te, Po; XH(3), X = N, P, As, Sb, Bi; and XH(4), X =...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8667032/ https://www.ncbi.nlm.nih.gov/pubmed/34843253 http://dx.doi.org/10.1021/acs.jpca.1c07398 |