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Artículo

Relativistic effects on the nuclear magnetic shielding tensor

A two-component theory for shielding calculations starting from a four-component Rayleigh-Schrodinger perturbation theory (RSPT) formalism is presented. Thus, a set of operators entering the RSPT expressions in terms of the Schrodinger molecular spectrum are derived by expanding such four-component...

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Autor Principal: <div class="autor_fcen" id="5660">Melo, J.I.</div>
Otros Autores: <div class="autor_fcen" id="7609">Ruiz de Azua, M.C.</div>, <div class="autor_fcen" id="3723">Giribet, C.G.</div>, Aucar, G.A., Romero, R.H.
Formato: Artículo
Lenguaje: eng
Publicado: 2003
Materias:
Acceso en línea: http://digital.bl.fcen.uba.ar/Download/paper/paper_00219606_v118_n2_p471_Melo.pdf
Sumario:
A two-component theory for shielding calculations starting from a four-component Rayleigh-Schrodinger perturbation theory (RSPT) formalism is presented. Thus, a set of operators entering the RSPT expressions in terms of the Schrodinger molecular spectrum are derived by expanding such four-component expression as a power series in c-1. All formal expressions are retained, without neglecting any terms in the intermediate steps of the derivation.