Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory
| Data(s) |
25/03/2011
|
|---|---|
| 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 |
| Identificador | |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| 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 |
