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...
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todo:paper_01661280_v86_n1-2_p63_Ferraro2023-10-03T15:03:32Z MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules Ferraro, M.B. Carrilho, M.V. Facelli, J.C. Contreras, R.H. 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. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v86_n1-2_p63_Ferraro |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
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R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
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. |
| format |
JOUR |
| author |
Ferraro, M.B. Carrilho, M.V. Facelli, J.C. Contreras, R.H. |
| spellingShingle |
Ferraro, M.B. Carrilho, M.V. Facelli, J.C. Contreras, R.H. MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules |
| author_facet |
Ferraro, M.B. Carrilho, M.V. Facelli, J.C. Contreras, R.H. |
| author_sort |
Ferraro, M.B. |
| title |
MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules |
| title_short |
MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules |
| title_full |
MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules |
| title_fullStr |
MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules |
| title_full_unstemmed |
MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules |
| title_sort |
mndo and indo geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules |
| url |
http://hdl.handle.net/20.500.12110/paper_01661280_v86_n1-2_p63_Ferraro |
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