INVESTIGADORES
MELO juan Ignacio
artículos
Título:
Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals
Autor/es:
SERGIO S. GOMEZ; JUAN IGNACIO MELO; RODOLFO H. ROMERO; GUSTAVO ADOLFO AUCAR; MARTIN C. RUIZ DE AZUA
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
American Institute of Physics
Referencias:
Año: 2005 vol. 122 p. 1 - 7
ISSN:
0021-9606
Resumen:
We have calculated the relativistic corrections to the diamagnetic term of the nuclear magnetic shielding constants for a series of molecules containing heavy atoms. An analysis of the contributions from localized orbitals is performed. We establish quantitatively the relative importance of inner core and valence shell molecular orbitals in each correcting term. Contributionsfrom the latter are much less important than those from the former. The calculated values of the correction sL-PSO, first derived within the linear response elimination of small component formalism, show a power-law dependence on the nuclear charge ~Z^3.5, in contrast with the ~Z^3.1behavior of the mass-velocity external-field correction to the paramagnetic term previously reported. © 2005 American Institute of Physics. [DOI: 10.1063/1.1845391]
