Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions
Nuclear spin-spin coupling constants are calculated with the self-consistent polarization propagator approximation method starting from a semi-empirical non-singlet unstable wavefunction. Effects on α and π transmitted components are separately analysed. Resultss show that this approximation is an a...
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| Autores principales: | , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00092614_v93_n5_p425_Scuseria |
| Aporte de: |
| Sumario: | Nuclear spin-spin coupling constants are calculated with the self-consistent polarization propagator approximation method starting from a semi-empirical non-singlet unstable wavefunction. Effects on α and π transmitted components are separately analysed. Resultss show that this approximation is an adequate framework for the Fermi contact term when the corresponding HF state presents a non-singlet instability. © 1982. |
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