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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Autores principales: Ferraro, Marta Beatriz, Facelli, Julio César, Contreras, Rubén Horacio
Publicado: 1981
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v86_n1-2_p63_Ferraro
http://hdl.handle.net/20.500.12110/paper_01661280_v86_n1-2_p63_Ferraro
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_01661280_v86_n1-2_p63_Ferraro
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spelling paper:paper_01661280_v86_n1-2_p63_Ferraro2023-06-08T15:15:24Z MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules Ferraro, Marta Beatriz Facelli, Julio César Contreras, Rubén Horacio 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. 1981 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v86_n1-2_p63_Ferraro http://hdl.handle.net/20.500.12110/paper_01661280_v86_n1-2_p63_Ferraro
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection 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.
author Ferraro, Marta Beatriz
Facelli, Julio César
Contreras, Rubén Horacio
spellingShingle Ferraro, Marta Beatriz
Facelli, Julio César
Contreras, Rubén Horacio
MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules
author_facet Ferraro, Marta Beatriz
Facelli, Julio César
Contreras, Rubén Horacio
author_sort Ferraro, Marta Beatriz
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
publishDate 1981
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v86_n1-2_p63_Ferraro
http://hdl.handle.net/20.500.12110/paper_01661280_v86_n1-2_p63_Ferraro
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AT contrerasrubenhoracio mndoandindogeometricaldependencesofthehydrogendiamagneticshieldingtensorofsomesmallmolecules
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