Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants
Hydrogen 2p orbitals have been introduced into the basis set to calculate the Fermi contact term of spin–spin coupling constants using the FPT INDO method. Different coupling constants show different sensitivity to these hydrogen polarization functions. Some improvements are found for molecules cont...
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| Autores principales: | Facell, J.C., Contreras, R.H. |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00207608_v18_n5_p1175_Facell |
| Aporte de: |
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