MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules
The structural dependence of the hydrogen diamagnetic shielding tensor in H2, CH4, NH4+, H2O and HCl has been calculated using MNDO and INDO semiempirical methods. The influence of inner shells as well as two-center integrals are taken into account. Results are found to be in good agreement with ab...
Guardado en:
| Autores principales: | , , , |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v86_n1-2_p63_Ferraro |
| Aporte de: |
| Sumario: | The structural dependence of the hydrogen diamagnetic shielding tensor in H2, CH4, NH4+, H2O and HCl has been calculated using MNDO and INDO semiempirical methods. The influence of inner shells as well as two-center integrals are taken into account. Results are found to be in good agreement with ab initio predictions, and in the HCl molecule, with experimental data. © 1981. |
|---|