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Abstract:

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.

Registro:

Documento: Artículo
Título:Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions
Autor:Scuseria, G.E.; Contreras, R.H.
Filiación:Departamento de Fisica, Facultad de Ciencias Exactas, Naturales. Universidad de Buenos Aires, Ciudad Universitaria, Pabellon I, 1428 Buenos Aires, Argentina
Año:1982
Volumen:93
Número:5
Página de inicio:425
Página de fin:428
DOI: http://dx.doi.org/10.1016/0009-2614(82)83214-4
Título revista:Chemical Physics Letters
Título revista abreviado:Chem. Phys. Lett.
ISSN:00092614
CODEN:CHPLB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v93_n5_p425_Scuseria

Referencias:

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Citas:

---------- APA ----------
Scuseria, G.E. & Contreras, R.H. (1982) . Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions. Chemical Physics Letters, 93(5), 425-428.
http://dx.doi.org/10.1016/0009-2614(82)83214-4
---------- CHICAGO ----------
Scuseria, G.E., Contreras, R.H. "Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions" . Chemical Physics Letters 93, no. 5 (1982) : 425-428.
http://dx.doi.org/10.1016/0009-2614(82)83214-4
---------- MLA ----------
Scuseria, G.E., Contreras, R.H. "Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions" . Chemical Physics Letters, vol. 93, no. 5, 1982, pp. 425-428.
http://dx.doi.org/10.1016/0009-2614(82)83214-4
---------- VANCOUVER ----------
Scuseria, G.E., Contreras, R.H. Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions. Chem. Phys. Lett. 1982;93(5):425-428.
http://dx.doi.org/10.1016/0009-2614(82)83214-4