Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory
| Data(s) |
2003
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|---|---|
| Resumo |
The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP results show considerable improvement with respect to previous potentials, like VWN or BP86, at least for the carbon, nitrogen, oxygen, and fluorine chemical shifts. Furthermore, a few NMR calculations carried out on third period atoms (S, P, and Cl) improved when using the SAOP potential |
| Formato |
application/pdf |
| Identificador |
Poater, J., Van Lenthe, E., i Baerends, E.J. (2003). Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory. Journal of Chemical Physics, 118 (19), 8584-8593. Recuperat 23 març 2011, a http://link.aip.org/link/doi/10.1063/1.1567252 0021-9606 (versió paper) 1089-7690 (versió electrònica) |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| Relação |
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1567252 © Journal of Chemical Physics, 2003, vol. 118, núm. 19, p. 8584-8593 Articles publicats (D-Q) |
| Direitos |
Tots els drets reservats |
| Palavras-Chave | #Àtoms #Aproximació, Teoria de l' #Estructura molecular #Funcional de densitat, Teoria del #Mitjana (Estadística) #Ressonància magnètica nuclear #Approximation theory #Atoms #Average #Density functionals #Molecular structure #Nuclear magnetic resonance |
| Tipo |
info:eu-repo/semantics/article |
