Relativistic effects on the nuclear magnetic shielding tensor

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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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Detalles Bibliográficos
Autores principales: Melo, J.I., Ruiz de Azua, M.C., Giribet, C.G., Aucar, G.A., Romero, R.H.
Formato: JOUR
Materias:
Approximation theory
Differential equations
Eigenvalues and eigenfunctions
Ground state
Hamiltonians
Magnetic shielding
Matrix algebra
State space methods
Tensors
Coulomb and Breit two-body interaction operators
Fermi contact
Magnetic molecular properties
Magnetic potential
No-pair approximation
Nuclear magnetic shielding tensor
Schrodinger molecular energy
Spin-other orbit interactions
Perturbation techniques
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v118_n2_p471_Melo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
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.

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