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Vibrational Corrections to NMR Spin–Spin Coupling Constants from Relativistic Four-Component DFT Calculations
[Image: see text] Zero-point vibrational (ZPV) corrections to the nuclear spin–spin coupling constants have been calculated using four-component Dirac–Kohn–Sham DFT for H(2)X (where X = O, S, Se, Te, Po), XH(3) (where X = N, P, As, Sb, Bi), and XH(4) (where X = C, Si, Ge, Sn, and Pb) molecules and f...
| 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/PMC9549459/ https://www.ncbi.nlm.nih.gov/pubmed/36135807 http://dx.doi.org/10.1021/acs.jpca.2c05019 |