Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method

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The MNDO wavefunction is used to calculate the Fermi contact term of nuclear spin-spin coupling constants. Owing to the presence of non-singlet unrestricted Hartree-Fock instabilities of the wavefunction, convergence problems arise in a rather large set of molecules, especially those containing π mo...

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Autores principales: Scuseria, G.E., Engelmann, A.R., Contreras, R.H.
Formato: JOUR
Materias:
MNDO
NMR spin-spin coupling constants
UHF instabilities
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00405744_v61_n1_p49_Scuseria
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00405744_v61_n1_p49_Scuseria
record_format dspace
spelling todo:paper_00405744_v61_n1_p49_Scuseria2023-10-03T14:50:59Z Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method Scuseria, G.E. Engelmann, A.R. Contreras, R.H. MNDO NMR spin-spin coupling constants UHF instabilities The MNDO wavefunction is used to calculate the Fermi contact term of nuclear spin-spin coupling constants. Owing to the presence of non-singlet unrestricted Hartree-Fock instabilities of the wavefunction, convergence problems arise in a rather large set of molecules, especially those containing π molecular orbitals. A special technique to cope with this situation is presented. The MNDO π and σ transmitted components of the coupling constants in the ethylene molecule are also calculated and compared with those previously obtained with the INDO and INDO/S methods. © 1982 Springer-Verlag. Fil:Scuseria, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Engelmann, A.R. 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_00405744_v61_n1_p49_Scuseria
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic MNDO
NMR spin-spin coupling constants
UHF instabilities
spellingShingle MNDO
NMR spin-spin coupling constants
UHF instabilities
Scuseria, G.E.
Engelmann, A.R.
Contreras, R.H.
Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
topic_facet MNDO
NMR spin-spin coupling constants
UHF instabilities
description The MNDO wavefunction is used to calculate the Fermi contact term of nuclear spin-spin coupling constants. Owing to the presence of non-singlet unrestricted Hartree-Fock instabilities of the wavefunction, convergence problems arise in a rather large set of molecules, especially those containing π molecular orbitals. A special technique to cope with this situation is presented. The MNDO π and σ transmitted components of the coupling constants in the ethylene molecule are also calculated and compared with those previously obtained with the INDO and INDO/S methods. © 1982 Springer-Verlag.
format JOUR
author Scuseria, G.E.
Engelmann, A.R.
Contreras, R.H.
author_facet Scuseria, G.E.
Engelmann, A.R.
Contreras, R.H.
author_sort Scuseria, G.E.
title Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
title_short Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
title_full Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
title_fullStr Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
title_full_unstemmed Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
title_sort unrestricted hartree-fock instabilities in nuclear spin-spin coupling calculations. the mndo method
url http://hdl.handle.net/20.500.12110/paper_00405744_v61_n1_p49_Scuseria
work_keys_str_mv AT scuseriage unrestrictedhartreefockinstabilitiesinnuclearspinspincouplingcalculationsthemndomethod
AT engelmannar unrestrictedhartreefockinstabilitiesinnuclearspinspincouplingcalculationsthemndomethod
AT contrerasrh unrestrictedhartreefockinstabilitiesinnuclearspinspincouplingcalculationsthemndomethod
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