Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants
It is shown that non-convergent calculations of the Fermi contact term of spin-spin coupling constants within the self-consistent and finite perturbation schemes used to solve the coupled Hartree-Fock equations, are originated in non-singlet Hartree-Fock instabilities of the closed-shell restricted...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00405744_v59_n4_p437_Scuseria |
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todo:paper_00405744_v59_n4_p437_Scuseria2023-10-03T14:50:59Z Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants Scuseria, G.E. Contreras, R.H. CNDO/S INDO/S NMR spin-spin coupling constants UHF instabilities It is shown that non-convergent calculations of the Fermi contact term of spin-spin coupling constants within the self-consistent and finite perturbation schemes used to solve the coupled Hartree-Fock equations, are originated in non-singlet Hartree-Fock instabilities of the closed-shell restricted Hartree-Fock wavefunction. In CNDO/S and INDO/S wavefunctions, where the electronic system response has been successfully reproduced, all investigated molecules containing π MOs were found to be unstable. Results of spin-spin coupling constants are given and compared with experimental as well as FP and SOS INDO values. © 1981 Springer-Verlag. Fil:Scuseria, G.E. 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_v59_n4_p437_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 |
CNDO/S INDO/S NMR spin-spin coupling constants UHF instabilities |
| spellingShingle |
CNDO/S INDO/S NMR spin-spin coupling constants UHF instabilities Scuseria, G.E. Contreras, R.H. Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants |
| topic_facet |
CNDO/S INDO/S NMR spin-spin coupling constants UHF instabilities |
| description |
It is shown that non-convergent calculations of the Fermi contact term of spin-spin coupling constants within the self-consistent and finite perturbation schemes used to solve the coupled Hartree-Fock equations, are originated in non-singlet Hartree-Fock instabilities of the closed-shell restricted Hartree-Fock wavefunction. In CNDO/S and INDO/S wavefunctions, where the electronic system response has been successfully reproduced, all investigated molecules containing π MOs were found to be unstable. Results of spin-spin coupling constants are given and compared with experimental as well as FP and SOS INDO values. © 1981 Springer-Verlag. |
| format |
JOUR |
| author |
Scuseria, G.E. Contreras, R.H. |
| author_facet |
Scuseria, G.E. Contreras, R.H. |
| author_sort |
Scuseria, G.E. |
| title |
Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants |
| title_short |
Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants |
| title_full |
Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants |
| title_fullStr |
Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants |
| title_full_unstemmed |
Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants |
| title_sort |
unrestricted hartree-fock instabilities in semiempirical cndo/s and indo/s calculations of spin-spin coupling constants |
| url |
http://hdl.handle.net/20.500.12110/paper_00405744_v59_n4_p437_Scuseria |
| work_keys_str_mv |
AT scuseriage unrestrictedhartreefockinstabilitiesinsemiempiricalcndosandindoscalculationsofspinspincouplingconstants AT contrerasrh unrestrictedhartreefockinstabilitiesinsemiempiricalcndosandindoscalculationsofspinspincouplingconstants |
| _version_ |
1807314588895543296 |